24729233 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 7 14 8 15 12 27 28 6 7 9 8 10 11 12 16 17 10 9 18 19 13 20 21 22 23 24 25 26 29 30 31 32 33 34 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2.866 6.3301 5.4641 4.5981 4.5981 4.5981 3.732 5.4641 5.4641 3.732 4.5981 5.4641 3.732 2 7.1962 4.386 3.9875 6.001 3.1951 4.8101 5.2087 5.6762 6.0747 3.422 3.1951 4.042 6.001 4.9272 1.69 1.4631 2.31 7.5062 7.7331 6.8862 0.345 -1.655 2.845 0.345 -1.655 1.345 -0.155 -1.155 -0.155 -1.155 -2.655 1.845 -3.155 -0.155 -1.155 1.9276 1.2373 0.155 -1.465 -3.2376 -2.5473 1.2624 1.9527 -2.6181 -3.465 -3.6919 3.155 3.155 0.3819 -0.465 -0.6919 -1.6919 -0.845 -0.6181 8 8 8 8 8 8 4 4 5 5 7 8 7 9 8 10 10 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 175 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 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C04C198063206804004008002204200000208002020000088800608880C262284B11B80302024D01108A807F0D0F00E41000100000800008200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethyl-2,5-dimethoxy-phenyl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethyl-2,5-dimethoxyphenyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethyl-2,5-dimethoxyphenyl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethyl-2,5-dimethoxyphenyl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethyl-2,5-dimethoxy-phenyl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethyl-2,5-dimethoxy-phenyl)ethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H19NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h7-8H,4-6,13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VDRGNAMREYBIHA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.141578849 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H19NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC(=C(C=C1OC)CCN)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC(=C(C=C1OC)CCN)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 2021.10.14 209.141578849 15 0 0 0 0 0 0 0 1 -1