91253 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 8 7 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 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 13 9 13 4 23 24 4 5 14 15 7 16 6 8 9 17 18 19 20 11 21 10 11 12 22 25 26 27 28 29 30 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 4 2 3 7 16 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 2.866 5.4641 4.5981 5.4641 4.5981 3.732 6.3301 5.4641 3.732 4.5981 5.4641 4.5981 2 4.386 3.9875 6.001 3.1951 6.0201 6.8671 6.6401 6.001 6.001 6.001 4.9272 3.9781 4.5981 5.2181 2.31 1.4631 1.69 -1.905 2.595 1.095 1.595 0.095 -0.405 1.095 -0.405 -1.405 -1.905 -1.405 -2.905 -1.405 1.6776 0.9873 1.905 -0.095 0.5581 0.785 1.6319 -0.095 -1.715 2.905 2.905 -2.905 -3.525 -2.905 -0.8681 -1.095 -1.9419 3 8 8 8 8 8 8 4 5 5 6 8 9 10 2 6 8 9 11 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 149 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 00000371E0722000000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC198063206804004008002204200000208002020000888800608880C262284B11B80302024D01108A80790D0F10E40000100000800008000020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-methoxy-4-methyl-phenyl)propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-methoxy-4-methylphenyl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-methoxy-4-methylphenyl)propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-methoxy-4-methylphenyl)propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-methoxy-4-methyl-phenyl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(3-methoxy-4-methyl-phenyl)-1-methyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H17NO/c1-8-4-5-10(6-9(2)12)7-11(8)13-3/h4-5,7,9H,6,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XDXMRSBXBOXSQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.131014166 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H17NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)CC(C)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)CC(C)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.131014166 13 1 0 1 0 0 0 0 1 -1