642322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 3 12 13 4 14 15 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 5 4 6 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.5369 5.135 3.403 4.269 3.403 3.403 4.6675 3.8705 2.783 3.403 4.023 2 2.5369 5.672 5.135 0.44 -0.06 -0.06 0.44 -1.06 0.56 0.9149 0.9149 -1.06 -1.68 -1.06 0.13 1.06 0.25 -0.68 6 3 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0430000000000000000000000000000000000000000000000000000000000000000001C00100000000828C100040200004000000000000000000000000000000000800000000040000000000000000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-propane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-propane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-propane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-propane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-propane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S)-2-amino-1-methyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/t3-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AOHJOMMDDJHIJH-VKHMYHEASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 74.084398327 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H10N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 74.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CN)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](CN)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 74.084398327 5 1 1 0 0 0 0 0 1 -1