752358 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 33 34 7 7 7 6 6 6 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 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 4 5 7 5 6 18 33 34 6 9 8 10 15 20 21 11 12 13 22 14 23 16 24 17 25 14 26 27 19 28 18 29 18 30 31 32 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 33 34 4.6783 4.6783 9.2619 3.732 5.2619 3.732 4.9889 6.2619 2.866 2.866 6.7619 6.7619 2 2 4.3211 7.7619 7.7619 8.2619 4.6318 5.5359 5.3715 2.866 2.866 6.4519 6.4519 1.4631 1.4631 3.7144 8.0719 8.0719 5.2384 4.2177 9.5719 9.5719 -0.4203 -2.0298 -1.225 -0.725 -1.225 -1.725 0.5302 -1.225 -0.225 -2.225 -0.359 -2.0911 -0.725 -1.725 1.2745 -0.359 -2.0911 -1.225 2.225 0.2382 1.0181 0.395 -2.845 0.1779 -2.628 -0.415 -2.035 1.1467 0.1779 -2.628 2.3529 2.6865 -1.762 -0.6881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 6 8 8 9 10 11 12 13 16 17 4 5 5 6 6 9 10 11 12 13 14 16 17 14 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C07B000000000000000000000000000000016000000030600000000000005801F400001C00100000000C08C11F0431D0B74C1000A0032662640082802D2112A009D8203874988868A2C09991942008689002C8C8271080000E08000000000000201000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-allylbenzimidazol-2-yl)aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-prop-2-enyl-2-benzimidazolyl)aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-prop-2-enylbenzimidazol-2-yl)aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-prop-2-enylbenzimidazol-2-yl)aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-prop-2-enylbenzimidazol-2-yl)aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1-allylbenzimidazol-2-yl)phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H15N3/c1-2-11-19-15-6-4-3-5-14(15)18-16(19)12-7-9-13(17)10-8-12/h2-10H,1,11,17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MTCODPVHMGBXRD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.126597491 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H15N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN1C2=CC=CC=C2N=C1C3=CC=C(C=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN1C2=CC=CC=C2N=C1C3=CC=C(C=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.126597491 19 0 0 0 0 0 0 0 1 -1