5310967 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 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 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 4 8 18 10 12 4 5 13 14 15 16 6 17 7 19 9 10 20 21 22 11 23 24 12 25 26 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 5 3 17 6 19 7 2 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 4.5981 3.732 3.732 4.5981 3.732 2.866 2.866 5.4641 2 3.732 2 2.866 3.52 3.1215 4.8101 5.2087 4.269 4.0611 2.3291 5.7741 6.001 5.1541 1.4631 4.269 1.4631 2.866 2.75 -2.75 1.25 1.75 0.25 -0.25 -1.25 3.25 -1.75 -1.75 -2.75 -3.25 1.8326 1.1423 1.1674 1.8577 -0.06 3.06 0.06 2.7131 3.56 3.7869 -1.44 -1.44 -3.06 -3.87 8 8 8 8 8 8 2 2 7 7 9 11 10 12 9 10 11 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 132 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 00000371C07300000000000000000000000000000000000000002C0000000000000000018000001C00100000000C00C11A043E8092C81000A0023067440082802031022008D8A03864980820E2C09191842008609000C8C8061000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-N-methyl-4-(3-pyridyl)but-3-en-1-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-N-methyl-4-(3-pyridinyl)-3-buten-1-amine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-N-methyl-4-pyridin-3-yl-but-3-en-1-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl-[(E)-4-(3-pyridyl)but-3-enyl]amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JUOSGGQXEBBCJB-GORDUTHDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 162.115698 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H14N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 162.23156 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CNCCC=CC1=CN=CC=C1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CNCC/C=C/C1=CN=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 24.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 162.115698 12 0 0 0 1 1 0 0 1 1