208044 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 35 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 14 14 14 15 15 15 13 11 14 12 15 6 24 25 6 7 16 17 8 18 9 10 19 20 21 12 22 11 23 13 13 26 27 28 29 30 31 1 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 6 4 5 8 18 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 4.5981 2.866 6.3301 3.732 4.5981 3.732 4.5981 2.866 5.4641 3.732 3.732 5.4641 4.5981 2 7.1962 4.8101 5.2087 4.4682 3.176 2.3291 2.556 6.001 3.1951 3.1951 4.269 1.69 1.4631 2.31 6.8862 7.7331 7.5062 2.905 1.905 1.905 -2.595 -1.095 -1.595 -0.095 -1.095 0.405 0.405 1.405 1.405 1.905 1.405 1.405 -1.6776 -0.9873 -2.02 -0.5581 -0.785 -1.6319 0.095 0.095 -2.905 -2.905 1.9419 1.095 0.8681 0.8681 1.095 1.9419 3 8 8 8 8 8 8 6 7 7 9 10 11 12 18 9 10 12 11 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 177 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0723000001000000000000000000000000000000000300000000000000000010000001E0050000001AC2CC198063206804004008002204200000208002020040088800608A80C272284B11B80302025D01508AA1790F0BD0E02000108000004000400021000000800000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-bromo-3,5-dimethoxy-phenyl)propan-2-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-bromo-3,5-dimethoxyphenyl)-2-propanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-bromo-3,5-dimethoxyphenyl)propan-2-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-bromanyl-3,5-dimethoxy-phenyl)propan-2-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [2-(4-bromo-3,5-dimethoxy-phenyl)-1-methyl-ethyl]amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FAVLJTSHWBEOMA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 273.036441 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H16BrNO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 274.15424 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC(=C(C(=C1)OC)Br)OC)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC(=C(C(=C1)OC)Br)OC)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 44.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 273.036441 15 1 0 1 0 0 0 0 1 1