70556697 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 17 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 6 22 23 8 11 5 6 7 13 8 14 15 16 17 18 19 20 9 10 21 12 24 12 25 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 4 5 6 7 13 1 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 8.5991 2.5369 6.8671 4.269 5.135 3.403 4.269 6.001 6.001 6.8671 7.7331 7.7331 4.8059 4.7365 5.5335 3.0044 3.8015 4.889 4.269 3.649 5.4641 2 2.5369 6.8671 8.27 1 -0.5 -1 -0.5 -1 -1 0.5 -0.5 0.5 1 -0.5 0.5 -0.19 -1.475 -1.475 -1.475 -1.475 0.5 1.12 0.5 0.81 -0.81 0.12 1.62 -0.81 8 8 5 8 8 8 8 3 3 4 8 9 10 11 8 11 7 9 10 12 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07300000400000000000000000000000000000000002C0000000000000000018000001C02100000000D0AC116243E8092481000A0013467440082802031072008D8A03866980820E2C19391C42008609000C8C8071080C00C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-(5-chloro-2-pyridyl)-2-methyl-propan-1-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-(5-chloro-2-pyridinyl)-2-methyl-1-propanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-3-(5-chloropyridin-2-yl)-2-methylpropan-1-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-(5-chloropyridin-2-yl)-2-methylpropan-1-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-(5-chloranylpyridin-2-yl)-2-methyl-propan-1-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-3-(5-chloro-2-pyridyl)-2-methyl-propyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13ClN2/c1-7(5-11)4-9-3-2-8(10)6-12-9/h2-3,6-7H,4-5,11H2,1H3/t7-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RYPDMXKGQFEZDL-ZETCQYMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 184.0767261 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H13ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 184.66 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1=NC=C(C=C1)Cl)CN SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](CC1=NC=C(C=C1)Cl)CN Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 38.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 184.0767261 12 1 1 0 0 0 0 0 1 -1