16196093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 17 32 11 17 5 6 18 7 27 28 7 10 8 9 14 12 19 13 20 15 21 12 13 22 23 16 24 16 25 26 29 30 31 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8.3531 5.7331 2.269 0.5369 2.269 3.135 1.403 4.001 3.135 3.135 4.8671 4.8671 4.001 1.403 3.135 2.269 5.7331 1.732 4.001 2.5981 3.672 5.404 4.001 0.866 3.672 2.269 0 0.5369 6.3531 5.7331 5.1131 9.3531 3.37 5.62 3.62 2.62 2.62 4.12 2.12 3.62 5.12 2.12 5.12 4.12 5.62 1.12 1.12 0.62 6.62 3.93 3 5.43 2.43 3.81 6.24 0.81 0.81 0 2.31 3.24 6.62 7.24 6.62 3.37 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 11 11 14 15 7 10 8 9 14 12 13 15 12 13 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0732000040000000000000000000000000000000000306000000000000000014000001E0010000000080C81900232C682C00400800024424000820800212200088800067C880C6662C4B19B94302864D011C8E807B040000000400000000000200080000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-(4-methoxyphenyl)benzene-1,2-diamine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-(4-methoxyphenyl)benzene-1,2-diamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-<I>N</I>-(4-methoxyphenyl)benzene-1,2-diamine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-N-(4-methoxyphenyl)benzene-1,2-diamine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-(4-methoxyphenyl)benzene-1,2-diamine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-aminophenyl)-(4-methoxyphenyl)amine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14N2O.ClH/c1-16-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14;/h2-9,15H,14H2,1H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HVSCGGBMKWCYSY-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.0872908 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H15ClN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.72 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC2=CC=CC=C2N.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC2=CC=CC=C2N.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.0872908 17 0 0 0 0 0 0 0 2 -1