103771 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 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 20 21 3 4 12 5 13 14 6 15 16 7 8 17 18 19 9 22 10 23 11 24 11 25 26 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 3 4 12 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 3.732 3.732 2.866 4.5981 2.866 5.4641 2 3.732 2 3.732 2.866 4.4682 2.654 2.2554 4.1996 4.9966 5.7741 6.001 5.1541 4.269 3.1951 1.4631 4.269 1.4631 4.269 2.866 2.095 1.095 0.595 0.595 -0.405 1.095 -0.905 -0.905 -1.905 -1.905 -2.405 1.52 1.1776 0.4873 0.1201 0.1201 0.5581 1.405 1.6319 2.405 2.405 -0.595 -0.595 -2.215 -2.215 -3.025 3 8 8 8 8 8 8 2 5 5 7 8 9 10 12 7 8 9 10 11 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 95 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0720000000000000000000000000000000000000000300000000000000000010000001C00100000000C28C118043200804000008002204200000200002000000888800000880820228091118020002090000888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylbutan-2-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenyl-2-butanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylbutan-2-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-phenylbutan-2-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-benzylpropylamine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IOLQWLOHKZENDW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 149.120449 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H15N Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 149.2328 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(CC1=CC=CC=C1)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(CC1=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 2011.09.13 149.120449 11 1 0 1 0 0 0 0 1 1