5530 <common-name>Hexamethylenediamine, N,N'-dibutyl-</common-name> <description>Hexamethylenediamine, N,N'-dibutyl- is an organic nitrogen compound with the formula C14H32N2 and an average molecular weight of 228.42 g/mol. Hexamethylenediamine, N,N'-dibutyl- belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This substance is associated with three recorded sources. It is found in or released from household cleaning and consumer products, specifically tobacco smoke filters and cigar cigarettes. Additionally, it is found in electrical and electronic equipment, including electric hearing aids.</description> <cas>4835-11-4</cas> <pubchem-id>20972</pubchem-id> <chemical-formula>C14H32N2</chemical-formula> <weight>228.42</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-19T01:44:41Z</created-at> <updated-at type="dateTime">2026-08-19T08:07:16Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCCCNCCCCCCNCCCC</moldb-smiles> <moldb-formula>C14H32N2</moldb-formula> <moldb-inchi>InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3</moldb-inchi> <moldb-inchikey>VZRUGPJUVWRHKM-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">228.424</moldb-average-mass> <moldb-mono-mass type="decimal">228.256549038</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>19729</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM004425</chemdb-id> <dsstox-id>DTXSID6038823</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00031788</susdat-id> <iupac>N,N'-dibutylhexane-1,6-diamine</iupac> <moldb-polar-surface-area>24.06</moldb-polar-surface-area> <moldb-refractivity>73.87700000000001</moldb-refractivity> <moldb-polarizability>31.86263525068428</moldb-polarizability> <moldb-rotatable-bond-count>13</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>11.051064798019565</moldb-pka-strongest-basic> <moldb-physiological-charge>2</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.52</moldb-alogps-logp> <moldb-alogps-logs>-3.92</moldb-alogps-logs> <moldb-alogps-solubility>2.73e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic nitrogen compounds</superklass> <klass>Organonitrogen compounds</klass> <subklass>Amines</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0144195</sync-id> <structure-inchikey>VZRUGPJUVWRHKM-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000000000000000000000000000000000000000000002000000000000000000000000000000000000000000000000000000000000000000000000018000000000000000001000000000000000000000000010000020000000000000000000000001000000000000000000000000000800000000000040000000000000000000010080000000000000000000000000000000000000000020000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>200000000000001002000000000000005000000000040020000044002004000800000000001000000000004200000000410000000443000200000c411000000000000008010000042000000000000000000120000042000000000082000000000020000000000140000002000001001000000111800000010000200400000044000080800000000080008111400020000000000000800000000000003000000000000000000000004200002c0000008010000000000000000020000000004000000000080000000000200000000000000000000000000080000000000080000000000000000000000200000000010000000000000000050000002</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`������������������������������� � � ������ � �����B��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:01:58Z</structure-indexed-at> </compound>