63238532 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 41 42 43 16 8 8 7 7 6 6 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 17 17 18 19 19 19 20 20 20 21 21 21 13 18 14 20 16 21 6 8 23 13 17 7 9 22 11 12 10 24 25 28 29 30 13 26 27 14 31 15 32 16 16 33 18 19 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 4 7 9 22 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 41 42 43 7.1391 2.866 4.5981 5.4641 5.5211 4.5981 4.5981 5.4641 3.732 6.3301 3.732 5.4641 6.3301 3.732 5.4641 4.5981 5.8301 6.8301 5.2423 2 5.4641 4.5981 6.001 5.252 4.8535 6.5422 6.9407 4.042 3.1951 3.422 3.1951 6.001 6.001 7.1946 5.7439 4.8779 4.7408 2.31 1.4631 1.69 5.1541 6.001 5.7741 3.1639 -3.4239 -4.4239 0.0761 3.1639 -0.4239 -1.4239 1.0761 0.0761 1.5761 -1.9239 -1.9239 2.5761 -2.9239 -2.9239 -3.4239 4.1149 4.1149 4.9239 -2.9239 -4.9239 0.1961 -0.2339 1.6587 0.9684 0.9935 1.6837 0.613 0.3861 -0.4609 -1.6139 -1.6139 -3.2339 4.6165 5.2884 5.4255 4.5595 -2.387 -2.6139 -3.4609 -5.4609 -5.2339 -4.387 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 7 7 11 12 14 15 17 13 18 13 17 9 11 12 14 15 16 16 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 306 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408A4032462440082F8A0612A380888943EAC880D2622A4F11B84302A64D011AAA807B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethoxyphenyl)-N-[2-(4-methylthiazol-2-yl)ethyl]ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethoxyphenyl)-N-[2-(4-methyl-2-thiazolyl)ethyl]ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethoxyphenyl)-<I>N</I>-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethoxyphenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethoxyphenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethoxyphenyl)ethyl-[2-(4-methylthiazol-2-yl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H22N2O2S/c1-11-10-21-16(18-11)7-8-17-12(2)13-5-6-14(19-3)15(9-13)20-4/h5-6,9-10,12,17H,7-8H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JCFJVTBPCSCGCZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.14019912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H22N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)CCNC(C)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)CCNC(C)C2=CC(=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.14019912 21 1 0 1 0 0 0 0 1 -1