287269 <common-name>(1-bromo-3-methylpent-1-yn-3-yl) 4-aminobenzoate</common-name> <description>(1-bromo-3-methylpent-1-yn-3-yl) 4-aminobenzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C13H14BrNO2 and an average molecular weight of 296.16 g/mol.</description> <cas>100380-45-8</cas> <pubchem-id>3063284</pubchem-id> <chemical-formula>C13H14BrNO2</chemical-formula> <weight>296.16</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">2026-08-27T23:38:57Z</created-at> <updated-at type="dateTime">2026-08-27T23:38:57Z</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>CCC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)N</moldb-smiles> <moldb-formula>C13H14BrNO2</moldb-formula> <moldb-inchi>InChI=1S/C13H14BrNO2/c1-3-13(2,8-9-14)17-12(16)10-4-6-11(15)7-5-10/h4-7H,3,15H2,1-2H3</moldb-inchi> <moldb-inchikey>HGMXMZRLNUIVHU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">295.02079</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM283162</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>(1-bromo-3-methylpent-1-yn-3-yl) 4-aminobenzoate</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzoic acids and derivatives</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0239051</sync-id> <structure-inchikey>HGMXMZRLNUIVHU-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000002000000040000000000000000000810000000000001003000000000000000000000000800000000000000000000000000000000000000000000080000002000000006020000020000100000000800000000000000000010000000000000000000080000000000000000000000000000000000018000040000000000000000000000000009000000000000000000000000000000020000000000000000000084000000000200000004000000000000000000000000000000000000000000000000004000000004000000000000200000000000008000000000000000040000000000400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAARAAAAEQAAAIABBgBgAAAAAQMGAGAAAAAC AgYAIAAAAAQGAGAAAAABAwYAKAAAAAIEBgAoAAAAAgQjACAAAAABCAAoAAAA AwIGACgAAAADBAgAKAAAAAMCBkAoAAAAAwQGQGgAAAADAwEGQGgAAAADAwEG QCgAAAADBAZAaAAAAAMDAQZAaAAAAAMDAQcAaAAAAAMBAgsAAQABAgACAwAC BAAEBQgDBQYAAgcABwggCAkoAggKIAoLaAwLDGgMDA1oDA0OaAwOD2gMDRAg DwpoDEIBAAAABgoPDg0MCxcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:00:41Z</structure-indexed-at> </compound>