16830 <common-name>3,5-Dimethylaniline</common-name> <description nil="true"/> <cas>108-69-0</cas> <pubchem-id>7949</pubchem-id> <chemical-formula>C8H11N</chemical-formula> <weight>121.18</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">2016-05-19T04:59:54Z</created-at> <updated-at type="dateTime">2026-08-24T12:08:02Z</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>CC1=CC(N)=CC(C)=C1</moldb-smiles> <moldb-formula>C8H11N</moldb-formula> <moldb-inchi>InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3</moldb-inchi> <moldb-inchikey>MKARNSWMMBGSHX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">121.183</moldb-average-mass> <moldb-mono-mass type="decimal">121.089149358</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>21106578</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>CHEM015725</chemdb-id> <dsstox-id>DTXSID8026309</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00008073</susdat-id> <iupac>3,5-dimethylaniline</iupac> <moldb-polar-surface-area>26.02</moldb-polar-surface-area> <moldb-refractivity>40.8408</moldb-refractivity> <moldb-polarizability>14.532598286198667</moldb-polarizability> <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>5.074880797737847</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.82</moldb-alogps-logp> <moldb-alogps-logs>-1.42</moldb-alogps-logs> <moldb-alogps-solubility>4.66e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Xylenes</subklass> <paper-count type="integer">148</paper-count> <sync-id>CED0016856</sync-id> <structure-inchikey>MKARNSWMMBGSHX-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100080000000000000000000000000000000000000000040000000000000000000000000001000000000000000000000000000000000000000000000000000080000000000000000004000000000000000000000000000000000000000000000000000000000000000002000000000000000000000000100000000000040000000000000000000440000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>90200000000000000002000000000000004000000302040020000044000000000800000000001000080000004200020008c20010000442000a0000080110000020000000000000010621000000001004000012200000020000200000c2804040040020000000000401000002002801001000004511800000011000200400008044000000800020008000000100c00024400108000000800000000000003000000004000000008000034201002c0000000400840000000000000021000000004044000000180000000000000040000000000400000000000080001000000000000010000000000000102000000000000004000020008000050000400</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ���������������� ��� ���€���`������@(������@h�������@(�������h�������@h�������@(�������`������@h������������h���h��� ��h���h������h���h�B���������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:05:57Z</structure-indexed-at> </compound>