4768 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 10 7 13 4 5 6 7 8 22 9 23 24 10 25 26 27 28 29 30 31 11 12 32 33 14 34 15 35 17 18 16 36 16 37 38 19 39 20 40 21 41 21 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 3 7 8 22 3 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 6.3301 4.5981 3.732 3.732 2.866 4.5981 4.5981 2.866 2.866 5.4641 3.732 2 5.4641 3.732 2 2.866 6.3301 5.4641 7.1962 6.3301 7.1962 4.269 2.654 2.2554 4.1996 4.9966 4.8101 5.2087 3.176 2.3291 2.556 5.8626 5.0656 4.269 1.4631 4.269 1.4631 2.866 6.3301 4.9272 7.7331 6.3301 7.7331 -1 2 -0.5 0.5 -1 -1 1 1 -2 -0.5 -2.5 -2.5 2.5 -3.5 -3.5 -4 2 3.5 2.5 4 3.5 0.19 -0.4174 -1.1077 -1.475 -1.475 0.4174 1.1077 1.5369 1.31 0.4631 -0.0251 -0.0251 -2.19 -2.19 -3.81 -3.81 -4.62 1.38 3.81 2.19 4.62 3.81 3 8 8 8 8 8 8 8 8 8 8 8 8 4 9 9 11 12 13 13 14 15 17 18 19 20 8 11 12 14 15 17 18 16 16 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 262 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A2000040000000000000000000000000000000000306000000000000000014000001E02000000000C2FE198463206830004008002204200008208002020000888000E0C880E262284B11BC73828E4C01198A80790C0000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-N-(2-chloroethyl)-1-phenoxy-propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-chloroethyl)-1-phenoxy-N-(phenylmethyl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-<I>N</I>-(2-chloroethyl)-1-phenoxypropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-chloroethyl)-1-phenoxy-N-(phenylmethyl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-(2-chloroethyl)-(1-methyl-2-phenoxy-ethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QZVCTJOXCFMACW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.1389920 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H22ClNO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.1389920 21 1 0 1 0 0 0 0 1 1