63095921 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 14 15 16 16 17 18 18 18 19 19 19 20 20 20 9 17 13 19 14 20 6 7 24 9 16 9 10 21 8 22 23 11 12 25 26 27 13 28 15 29 14 15 30 17 18 31 32 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 9 10 21 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 6.3871 4.5981 2.866 6.3301 8.0052 7.1962 6.3301 5.4641 7.1962 8.0622 5.4641 4.5981 4.5981 3.732 3.732 7.6962 6.6962 8.2839 5.4641 2 6.6592 6.9407 6.5422 5.7932 8.3722 8.5991 7.7522 6.001 4.5981 3.1951 6.3317 7.7824 8.6484 8.7855 5.7741 6.001 5.1541 1.69 1.4631 2.31 -2.4139 3.6739 2.6739 -0.3261 -2.4139 -0.8261 0.6739 1.1739 -1.8261 -0.3261 2.1739 0.6739 2.6739 2.1739 1.1739 -3.3649 -3.3649 -4.1739 4.1739 2.1739 -1.1361 0.5663 1.2565 -0.6361 -0.863 -0.0161 0.2109 2.4839 0.0539 0.8639 -3.8665 -4.5384 -4.6755 -3.8095 3.637 4.4839 4.7109 2.7109 1.8639 1.637 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 8 8 11 12 13 14 16 9 17 9 16 10 11 12 13 15 14 15 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 293 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408A4032462440082F8A0612A380888943EAC880D6622A4B11B94302A64D011AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylthiazol-2-yl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methyl-2-thiazolyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(3,4-dimethoxyphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-methylthiazol-2-yl)ethyl-veratryl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H20N2O2S/c1-10-9-20-15(17-10)11(2)16-8-12-5-6-13(18-3)14(7-12)19-4/h5-7,9,11,16H,8H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BQQWNBRDOKESSR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)C(C)NCC2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)C(C)NCC2=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 2021.05.07 292.12454906 20 1 0 1 0 0 0 0 1 -1