4033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 7 4 5 6 8 11 12 7 9 10 13 14 15 18 19 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7.1962 2 4.5981 5.4641 3.732 4.5981 2.866 6.3301 4.1306 3.3335 5.8626 5.0656 3.9781 4.5981 5.2181 5.9316 6.7287 2.4675 3.2646 0.75 0.75 0.25 0.75 0.75 -0.75 0.25 0.25 1.225 1.225 1.225 1.225 -0.75 -1.37 -0.75 -0.2249 -0.2249 -0.2249 -0.2249 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 43.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 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 00000371C0620000060000000000000000000000000000000000000000000000000000000000001C02000000000003C100440200030000000000000000000000000000000000000800000000000000004000000000008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-N-(2-chloroethyl)-N-methyl-ethanamine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-N-(2-chloroethyl)-N-methylethanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-N-(2-chloroethyl)-N-methylethanamine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloranyl-N-(2-chloroethyl)-N-methyl-ethanamine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 bis(2-chloroethyl)-methyl-amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HAWPXGHAZFHHAD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 155.026855 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H11Cl2N Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 156.05354 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CN(CCCl)CCCl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN(CCCl)CCCl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 3.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 155.026855 8 0 0 0 0 0 0 0 1 1