12602975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 2 13 14 3 6 7 4 8 5 9 10 11 12 1 1 1 1 1 1 2 1 1 1 1 1 1 3 2 8 4 5 9 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 5.135 4.269 3.403 2.5369 2.5369 4.6675 3.8705 3.403 2 3.1569 2.5369 1.9169 5.672 5.135 -0.44 0.06 -0.44 0.06 1.06 0.5349 0.5349 -1.06 -0.25 1.06 1.68 1.06 -0.13 -1.06 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 30.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0620000000000000000000000000000000000000000000000000000000000000000001C00100000000800C100040200004000008000204200008000000000000808800000000000000001000000000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-but-2-en-1-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-2-buten-1-amine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-but-2-en-1-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-but-2-en-1-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-but-2-en-1-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(Z)-but-2-enyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H9N/c1-2-3-4-5/h2-3H,4-5H2,1H3/b3-2- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QFUSOYKIDBRREL-IHWYPQMZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 71.073499291 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H9N Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 71.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CCN SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C\CN Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 71.073499291 5 0 0 0 1 1 0 0 1 -1