8421 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 8 8 7 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 4 5 5 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 9 12 10 13 6 21 22 5 6 14 15 7 8 16 17 9 18 11 19 10 11 20 23 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 4.5981 2.866 7.1962 6.3301 5.4641 6.3301 5.4641 4.5981 4.5981 3.732 3.732 5.4641 2 6.9407 6.5422 5.7196 6.1181 6.001 4.5981 3.1951 7.1962 7.7331 5.7741 6.001 5.1541 1.69 1.4631 2.31 2.31 1.31 -2.19 -0.69 -0.19 -1.69 0.81 -0.69 1.31 0.81 -0.19 2.81 0.81 -0.7977 -0.1074 -1.5823 -2.2726 1.12 -1.31 -0.5 -2.81 -1.88 2.2731 3.12 3.3469 1.3469 0.5 0.2731 8 8 8 8 8 8 5 5 7 8 9 10 7 8 9 11 10 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 141 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 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C04C198063206804004008002204200000208002020000888800688880D262284B11B80302224D0110AA80790D0B00E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(3,4-dimethoxyphenyl)ethanamine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(3,4-dimethoxyphenyl)ethanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(3,4-dimethoxyphenyl)ethanamine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(3,4-dimethoxyphenyl)ethanamine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 homoveratrylamine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ANOUKFYBOAKOIR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 181.110279 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H15NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 181.2316 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=C(C=C1)CCN)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=C(C=C1)CCN)OC 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 2011.09.13 181.110279 13 0 0 0 0 0 0 0 1 1