22706901 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 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 14 14 14 15 15 15 10 14 11 15 4 12 22 5 7 16 6 17 18 8 9 19 20 21 11 23 10 24 13 13 25 26 27 28 29 30 31 32 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 4 3 5 7 16 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 5.4641 2 4.5981 4.5981 3.732 3.732 5.4641 2.866 4.5981 4.5981 2.866 5.4641 3.732 5.4641 2 5.135 3.52 3.1215 5.1541 6.001 5.7741 4.0611 2.3291 5.135 5.7741 6.001 5.1541 3.732 4.8441 5.4641 6.0841 1.38 2 2.62 -2 -2 2.5 1.5 1 0 1 -0.5 -0.5 -1.5 -1.5 3 -2 -3 -3 1.81 1.5826 0.8923 0.4631 0.69 1.5369 2.81 -0.19 -0.19 2.4631 3.31 3.5369 -2.62 -3 -3.62 -3 -3 -3.62 -3 3 8 8 8 8 8 8 4 6 6 8 9 10 11 7 8 9 11 10 13 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 163 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 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 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC19806320682C004008002204200000208002020000088800E08880C272284B11B84302025D01508A80790F0BF0E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,5-dimethoxyphenyl)-N-methyl-propan-2-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,5-dimethoxyphenyl)-N-methyl-2-propanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,5-dimethoxyphenyl)-N-methylpropan-2-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(3,5-dimethoxyphenyl)-N-methyl-propan-2-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [2-(3,5-dimethoxyphenyl)-1-methyl-ethyl]-methyl-amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H19NO2/c1-9(13-2)5-10-6-11(14-3)8-12(7-10)15-4/h6-9,13H,5H2,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WVKXXCDIUCCHOE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 209.141579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H19NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 209.28476 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC(=CC(=C1)OC)OC)NC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC(=CC(=C1)OC)OC)NC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 30.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 209.141579 15 1 0 1 0 0 0 0 1 1