31016 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 8 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 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 14 14 14 15 15 15 16 16 16 11 14 12 15 13 16 6 25 26 6 7 17 18 10 19 8 9 12 20 11 21 22 23 24 13 13 27 28 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 6 4 5 10 19 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 2.866 6.3301 4.5981 3.732 4.5981 3.732 4.5981 5.4641 3.732 2.866 3.732 5.4641 4.5981 2 7.1962 5.4641 4.8101 5.2087 4.4682 6.001 3.1951 3.176 2.3291 2.556 3.1951 4.269 1.69 1.4631 2.31 6.8862 7.7331 7.5062 5.7741 6.001 5.1541 1.655 1.655 2.655 -2.845 -1.345 -1.845 -0.345 0.155 0.155 -1.345 1.155 1.155 1.655 1.155 1.155 3.155 -1.9276 -1.2373 -2.27 -0.155 -0.155 -0.8081 -1.035 -1.8819 -3.155 -3.155 1.6919 0.845 0.6181 0.6181 0.845 1.6919 2.6181 3.465 3.6919 3 8 8 8 8 8 8 6 7 7 8 9 11 12 19 8 9 12 11 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 187 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC198063206804004008002204200000208002020000088800688880D272284B11B80302225D0150AA80790F0BD0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,4,5-trimethoxyphenyl)propan-2-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,4,5-trimethoxyphenyl)-2-propanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,4,5-trimethoxyphenyl)propan-2-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,4,5-trimethoxyphenyl)propan-2-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl]amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WGTASENVNYJZBK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 225.136493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H19NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 225.28416 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC(=C(C(=C1)OC)OC)OC)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC(=C(C(=C1)OC)OC)OC)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 53.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 225.136493 16 1 0 1 0 0 0 0 1 1