169886 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 35 36 37 8 8 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 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 8 15 11 16 4 23 24 5 7 17 6 18 19 8 9 10 20 21 13 11 22 25 26 27 12 13 14 28 29 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 3 5 7 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 33 34 35 36 37 2.866 6.3301 5.4641 5.4641 4.5981 4.5981 6.3301 3.732 5.4641 7.1962 5.4641 4.5981 3.732 4.5981 2 7.1962 6.001 4.386 3.9875 5.9316 6.7287 6.001 6.001 4.9272 7.5062 7.7331 6.8862 3.1951 3.9781 4.5981 5.2181 1.69 1.4631 2.31 7.5062 7.7331 6.8862 0.095 -1.905 2.595 1.595 1.095 0.095 1.095 -0.405 -0.405 1.595 -1.405 -1.905 -1.405 -2.905 -0.405 -1.405 1.905 1.6776 0.9873 0.6201 0.6201 -0.095 2.905 2.905 1.0581 1.905 2.1319 -1.715 -2.905 -3.525 -2.905 0.1319 -0.715 -0.9419 -1.9419 -1.095 -0.8681 3 8 8 8 8 8 8 4 6 6 8 9 11 12 3 8 9 13 11 12 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 198 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC198063206804004008002204200000208002020000088800608880C262284B11B80302024D01108A807F0D0F10E41000100000800008200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methyl-phenyl)butan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methylphenyl)-2-butanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methyl-phenyl)butan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-methyl-benzyl)propylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H21NO2/c1-5-11(14)7-10-8-12(15-3)9(2)6-13(10)16-4/h6,8,11H,5,7,14H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MLYCFWZIAJAIGW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC1=C(C=C(C(=C1)OC)C)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC1=C(C=C(C(=C1)OC)C)OC)N 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 2021.10.14 223.157228913 16 1 0 1 0 0 0 0 1 -1