3017965 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 8 7 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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 15 8 14 10 15 5 20 21 5 6 7 16 6 17 18 19 8 9 11 10 22 12 12 23 13 24 25 26 27 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 5 6 7 16 3 1 5 3 4 6 17 3 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 2.866 6.3301 5.9641 4.5981 5.0981 4.0981 4.5981 3.732 5.4641 5.4641 3.732 4.5981 4.5981 2 7.1962 5.197 5.5365 3.9904 3.5155 5.9641 6.501 6.001 3.1951 3.9781 4.5981 5.2181 1.69 1.4631 2.31 7.5062 7.7331 6.8862 0.007 -1.993 2.373 1.007 1.873 1.873 0.007 -0.493 -0.493 -1.493 -1.493 -1.993 -2.993 -0.493 -1.493 0.8465 1.4346 2.4836 1.661 2.993 2.063 -0.183 -1.803 -2.993 -3.613 -2.993 0.0439 -0.803 -1.03 -2.03 -1.183 -0.9561 3 3 8 8 8 8 8 8 4 5 7 7 8 9 10 11 7 3 8 9 11 10 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 222 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 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 00000371E0723000000000000000000000001800000000000000300000000000000000010000001E00100000000D2CC198063206804004008002204200000208002020000088800608880C262284B11B80302024D01108A807F0D0F10EC1000100000800008200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxy-4-methyl-phenyl)cyclopropanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxy-4-methylphenyl)-1-cyclopropanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxy-4-methylphenyl)cyclopropan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxy-4-methylphenyl)cyclopropan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxy-4-methyl-phenyl)cyclopropan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(2,5-dimethoxy-4-methyl-phenyl)cyclopropyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H17NO2/c1-7-4-12(15-3)9(6-11(7)14-2)8-5-10(8)13/h4,6,8,10H,5,13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HYVPPECPQRBJEQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.125928785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H17NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1OC)C2CC2N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1OC)C2CC2N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.125928785 15 2 0 2 0 0 0 0 1 -1