22238091 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 7 7 7 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 14 10 15 11 27 28 6 7 9 6 8 12 11 16 17 10 13 10 18 19 20 21 22 23 24 25 26 29 30 31 32 33 34 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 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 6.001 6.001 2.5369 5.135 6.8671 6.001 4.269 6.8671 5.135 6.001 3.403 7.7331 7.7331 6.8671 5.135 4.6675 3.8705 4.5981 3.0044 3.8015 8.0431 8.27 7.4231 7.4231 8.27 8.0431 2 2.5369 7.1771 7.404 6.5571 4.825 4.5981 5.445 2 -2 1 0.5 0.5 1 1 -0.5 -0.5 -1 0.5 1 -1 2.5 -2.5 1.475 1.475 -0.81 0.0251 0.0251 0.4631 1.31 1.5369 -1.5369 -1.31 -0.4631 0.69 1.62 1.9631 2.81 3.0369 -1.9631 -2.81 -3.0369 8 8 8 8 8 8 4 4 5 5 8 9 6 9 6 8 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 187 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C04C198063206804004008002204200000208002020000088800608880C262284B11B80302024D01108A807F0D0F00EC1000300001800008200060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxy-3,4-dimethyl-phenyl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxy-3,4-dimethylphenyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxy-3,4-dimethylphenyl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxy-3,4-dimethylphenyl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxy-3,4-dimethyl-phenyl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxy-3,4-dimethyl-phenyl)ethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H19NO2/c1-8-9(2)12(15-4)10(5-6-13)7-11(8)14-3/h7H,5-6,13H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NFOHGLKGLZIHJQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 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 CC1=C(C=C(C(=C1C)OC)CCN)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C(=C1C)OC)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