16218788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 18 3 16 17 4 5 7 6 8 9 10 11 12 13 14 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 5 4 7 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.336 3.135 2.269 1.403 2.269 0.5369 2.269 1.8015 1.0044 1.649 2.269 2.889 0.2269 0 0.8469 3.672 3.135 2.336 0 4.62 4.12 4.62 3.12 4.12 4.74 5.095 5.095 3.12 2.5 3.12 4.6569 3.81 3.5831 4.31 5.24 0 5 3 2 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 19.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0620000040000000000000000000000000000000000000000000000000000000000001C00100000000828C100040200004000000000000000000000000000000000800000000000000000000000000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (2S)-butan-2-amine;hydrochloride IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (2S)-2-butanamine;hydrochloride IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (2S)-butan-2-amine;hydrochloride IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (2S)-butan-2-amine;hydrochloride IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 [(1S)-1-methylpropyl]amine;hydrochloride InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C4H11N.ClH/c1-3-4(2)5;/h4H,3,5H2,1-2H3;1H/t4-;/m0./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 VBPUICBFVUTJSE-WCCKRBBISA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 109.065827 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C4H12ClN Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 109.59778 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CCC(C)N.Cl SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC[C@H](C)N.Cl Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 26 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 109.065827 6 1 1 0 0 0 0 0 2 1