7577 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 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 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 26 27 15 28 29 4 5 16 17 6 8 7 9 10 18 11 19 12 20 13 21 14 22 15 23 14 24 15 25 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 6.3301 2.866 2.866 3.732 2.866 3.732 2 4.5981 3.732 4.5981 2 5.4641 3.732 5.4641 2.866 2.654 2.2554 3.1951 1.4631 4.5981 4.269 4.5981 1.4631 6.001 4.269 6.3301 6.8671 2.3291 3.403 2.845 -3.155 0.845 1.345 -0.155 2.345 -0.655 0.845 -0.655 2.845 -1.655 1.345 -1.655 2.345 -2.155 1.4276 0.7373 2.655 -0.345 0.225 -0.345 3.465 -1.965 1.035 -1.965 3.465 2.535 -3.465 -3.465 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 8 9 10 11 12 13 6 8 7 9 10 11 12 13 14 15 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 157 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0730000000000000000000000000000000000000000306000000000000000014000001C00100000000C0881180030C08040000080022442400082000020020008880000648808202280919180200060900008C8071080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-aminophenyl)methyl]aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-aminophenyl)methyl]aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-aminophenyl)methyl]aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-aminophenyl)methyl]aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-aminophenyl)methyl]aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(4-aminobenzyl)phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YBRVSVVVWCFQMG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.115698455 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H14N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CC2=CC=C(C=C2)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CC2=CC=C(C=C2)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.115698455 15 0 0 0 0 0 0 0 1 -1