10848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 7 6 6 6 6 6 6 1 1 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 9 9 9 7 8 4 5 6 7 10 11 8 12 13 9 14 15 16 17 18 19 20 21 22 1 1 1 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 20 21 22 2 7.1962 4.5981 3.732 5.4641 4.5981 2.866 6.3301 3.732 4.1306 3.3335 5.8626 5.0656 4.8101 5.2087 2.4675 3.2646 5.9316 6.7287 3.422 3.1951 4.042 1 1 0.5 1 1 -0.5 0.5 0.5 -1 1.475 1.475 1.475 1.475 -1.0826 -0.3923 0.0251 0.0251 0.0251 0.0251 -0.4631 -1.31 -1.5369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0620000060000000000000000000000000000000000000000000000000000000000001C02000000000003C100440200030000000000000000000000000000000000000800000000000000004000000000008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-(2-chloroethyl)-N-ethyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-(2-chloroethyl)-N-ethylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-<I>N</I>-(2-chloroethyl)-<I>N</I>-ethylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-(2-chloroethyl)-N-ethylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-N-(2-chloroethyl)-N-ethyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(2-chloroethyl)-ethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UQZPGHOJMQTOHB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.0425048 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H13Cl2N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 170.08 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CCCl)CCCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CCCl)CCCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.0425048 9 0 0 0 0 0 0 0 1 1