2801 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 44 45 17 7 7 6 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 22 22 22 17 4 5 6 12 21 22 11 23 24 9 13 10 14 8 9 25 26 10 27 28 15 16 12 29 30 31 32 17 33 18 34 19 35 20 36 19 20 37 38 39 40 41 45 42 43 44 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2 5.3816 7.1137 5.3816 4.4807 6.2826 4.8817 5.8817 4.2582 6.5052 6.2477 6.2476 3.7281 7.0352 3.2677 7.4956 2.7304 8.0329 2.4986 8.2646 7.1137 7.9797 4.7711 5.1696 5.0196 4.3231 6.4403 5.7437 6.8582 6.4597 5.6371 6.0356 3.8731 6.8902 3.1367 7.6266 8.4857 1.9069 8.8564 6.4937 7.1137 8.2897 8.5166 7.6697 7.7337 0.2348 0.9047 -2.0953 -0.0953 1.3386 1.3386 3.0953 3.0953 2.3135 2.3135 -0.5953 -1.5953 0.6184 0.6184 2.6358 2.6358 0.9178 0.9177 1.9333 1.9332 -3.0953 -1.5953 0.0123 -0.6779 3.6998 3.3643 3.3643 3.6998 -0.703 -0.0127 -1.4877 -2.1779 0.0156 0.0156 3.2419 3.2418 0.4943 2.1183 2.1183 -3.0953 -3.7153 -2.1323 -1.2853 -1.0584 -3.0953 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 10 13 14 15 16 17 18 9 13 10 14 15 16 17 18 19 20 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 346 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 00000371E07B0000040000000000000000000000000000000000306000000580000000014000001C02000000000C0AC1182432C083000000800224424000820000210700088800086688082062C1D391842008608000C8C8071080C00E04000000020200000800000004040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-1-propanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethyl-amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GDLIGKIOYRNHDA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 314.154976 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C19H23ClN2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 314.85232 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 6.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 314.154976 22 0 0 0 0 0 0 0 1 1