542051 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 38 39 40 8 8 7 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 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 16 10 17 6 30 31 5 6 18 19 9 11 14 20 8 10 12 13 21 22 12 11 23 24 15 25 26 27 28 29 32 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 4 14 20 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 38 39 40 2.866 6.3301 5.4641 4.5981 4.5981 5.4641 4.5981 4.5981 3.732 5.4641 5.4641 3.732 3.732 6.3301 3.732 2 7.1962 4.386 3.9875 6.001 4.8101 5.2087 6.001 3.1951 3.52 3.1215 6.0201 6.8671 6.6401 6.001 4.9272 3.112 3.732 4.352 1.69 1.4631 2.31 7.5062 7.7331 6.8862 0.845 -1.155 3.345 1.845 0.845 2.345 -1.155 -2.155 0.345 -0.655 0.345 -0.655 -2.655 1.845 -3.655 0.345 -0.655 2.4276 1.7373 2.655 -2.7376 -2.0473 0.655 -0.965 -2.0724 -2.7627 1.3081 1.535 2.3819 3.655 3.655 -3.655 -4.275 -3.655 0.8819 0.035 -0.1919 -1.1919 -0.345 -0.1181 8 8 3 8 8 8 8 5 5 6 7 7 9 10 9 11 3 10 12 12 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 210 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 6 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-propyl-phenyl)propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-propylphenyl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethoxy-4-propyl-phenyl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(2,5-dimethoxy-4-propyl-phenyl)-1-methyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H23NO2/c1-5-6-11-8-14(17-4)12(7-10(2)15)9-13(11)16-3/h8-10H,5-7,15H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UEEAUFJYLUJWQJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.172878976 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H23NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1=CC(=C(C=C1OC)CC(C)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1=CC(=C(C=C1OC)CC(C)N)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 2021.10.14 237.172878976 17 1 0 1 0 0 0 0 1 -1