7408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 2 16 17 3 4 10 5 6 11 12 13 7 14 8 15 9 18 9 19 20 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 3 4 10 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 3.732 2.866 2.866 2 2 3.732 2 3.732 2.866 3.6022 2.31 1.4631 1.69 1.4631 4.269 3.732 4.269 1.4631 4.269 2.866 1.44 0.94 -0.06 1.44 -0.56 -0.56 -1.56 -1.56 -2.06 0.515 1.9769 1.75 0.9031 -0.25 -0.25 2.06 1.13 -1.87 -1.87 -2.68 3 8 8 8 8 8 8 2 3 3 5 6 7 8 10 5 6 7 8 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 74.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0720000000000000000000000000000000000000000300000000000000000010000001C00100000000C28C118043200804000008002204200008200002000000888800004880820228091118020006090000888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylethanamine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylethanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylethanamine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylethanamine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylethylamine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RQEUFEKYXDPUSK-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 2011.09.13 121.089149 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H11N Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 121.17964 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C1=CC=CC=C1)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C1=CC=CC=C1)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 121.089149 9 1 0 1 0 0 0 0 1 1