1615 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 13 14 14 9 14 11 14 4 13 22 5 7 15 6 16 17 8 10 18 19 20 9 21 11 12 23 12 24 25 26 27 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 4 3 5 7 15 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 8.1424 8.1424 2.866 3.732 4.5981 5.4641 3.732 6.3301 7.1962 5.4641 7.1962 6.3301 2 8.726 3.732 4.9966 4.1996 3.112 3.732 4.352 6.3301 2.866 4.9272 6.3301 1.69 1.4631 2.31 9.1868 9.1868 0.4947 -1.1147 0.69 0.19 0.69 0.19 -0.81 0.69 0.19 -0.81 -0.81 -1.31 0.19 -0.31 1.04 1.165 1.165 -0.81 -1.43 -0.81 1.31 1.31 -1.12 -1.93 0.7269 -0.12 -0.3469 -0.7247 0.1047 3 8 8 8 8 8 8 4 6 6 8 9 10 11 15 8 10 9 11 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 186 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723000000000000000000000000000000120000000300000000000000048010000001E00100000000C2CC19807320E82C004008002204200000208002020000888800E88881D262284B11BA4302224D0110EA80790D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-methyl-amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SHXWCVYOXRDMCX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 193.110279 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H15NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 193.2423 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC2=C(C=C1)OCO2)NC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC2=C(C=C1)OCO2)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 2011.09.13 193.110279 14 1 0 1 0 0 0 0 1 1