29979100 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 17 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 13 13 13 14 14 14 12 7 13 10 14 8 21 22 6 7 9 8 15 16 11 17 18 10 19 12 12 20 23 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 4.5981 2.866 6.3301 5.4641 4.5981 4.5981 3.732 5.4641 5.4641 5.4641 3.732 4.5981 2 7.1962 4.386 3.9875 5.6762 6.0747 6.001 3.1951 6.001 4.9272 1.69 1.4631 2.31 7.5062 7.7331 6.8862 -2.905 0.095 -1.905 2.595 0.095 1.095 -0.405 1.595 -0.405 -1.405 -1.405 -1.905 -0.405 -1.405 1.6776 0.9873 1.0124 1.7027 -0.095 -1.715 2.905 2.905 0.1319 -0.715 -0.9419 -1.9419 -1.095 -0.8681 8 8 8 8 8 8 5 5 7 9 10 11 7 9 11 10 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 168 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 00000371C0723000040000000000000000000000000000000000300000000000000000010000001E02100000000C06C19826320680400400800220420000020800202540008880060B880C262385B31B80302024D01108A807F0D0B00E05000101000808000A00020200101000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chloro-2,5-dimethoxy-phenyl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chloro-2,5-dimethoxyphenyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chloro-2,5-dimethoxyphenyl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chloro-2,5-dimethoxyphenyl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chloranyl-2,5-dimethoxy-phenyl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chloro-2,5-dimethoxy-phenyl)ethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H14ClNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CGKQFIWIPSIVAS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 215.0713064 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H14ClNO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 215.67 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1CCN)OC)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1CCN)OC)Cl 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 2021.10.14 215.0713064 14 0 0 0 0 0 0 0 1 -1