27402 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 4 5 5 6 6 7 7 7 8 9 9 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 15 10 16 6 27 28 5 6 17 18 8 9 13 19 10 11 12 11 10 20 21 14 22 23 24 25 26 29 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 4 13 19 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 4.5981 4.5981 5.4641 4.5981 3.732 5.4641 5.4641 3.732 4.5981 6.3301 3.732 2 7.1962 4.386 3.9875 6.001 6.001 3.1951 4.8101 5.2087 6.0201 6.8671 6.6401 6.001 4.9272 3.422 3.1951 4.042 1.69 1.4631 2.31 7.5062 7.7331 6.8862 0.345 -1.655 2.845 1.345 0.345 1.845 -1.655 -0.155 -0.155 -1.155 -1.155 -2.655 1.345 -3.155 -0.155 -1.155 1.9276 1.2373 2.155 0.155 -1.465 -3.2376 -2.5473 0.8081 1.035 1.8819 3.155 3.155 -2.6181 -3.465 -3.6919 0.3819 -0.465 -0.6919 -1.6919 -0.845 -0.6181 8 8 3 8 8 8 8 5 5 6 7 7 8 9 8 9 3 10 11 11 10 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-(4-ethyl-2,5-dimethoxy-phenyl)propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-ethyl-2,5-dimethoxyphenyl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-ethyl-2,5-dimethoxy-phenyl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-ethyl-2,5-dimethoxy-phenyl)-1-methyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HXJKWPGVENNMCC-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 CCC1=CC(=C(C=C1OC)CC(C)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=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 2021.10.14 223.157228913 16 1 0 1 0 0 0 0 1 -1