5584 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 46 47 48 7 7 6 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 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 4 5 6 7 21 22 4 7 12 23 24 25 10 13 11 14 26 27 9 10 28 29 11 30 31 15 16 32 33 34 17 35 18 36 19 37 20 38 19 39 20 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 3 4 7 12 23 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 44 45 46 47 48 4.883 3.1509 4.017 4.883 3.982 5.784 4.0169 4.383 5.383 3.7595 6.0065 3.1509 3.2295 6.5365 2.769 6.997 2.2318 7.5342 2 7.766 3.1509 2.2849 4.017 5.095 5.4936 4.229 4.6275 4.521 3.8244 5.9416 5.245 3.4609 2.614 2.8409 3.3744 6.3916 2.638 7.128 1.7789 7.9871 1.4083 8.3578 2.5309 3.1509 3.7709 2.5949 1.748 1.9749 0.9047 -2.0953 -0.5953 -0.0953 1.3386 1.3385 -1.5953 3.0953 3.0953 2.3135 2.3135 -0.0953 0.6184 0.6184 2.6358 2.6358 0.9177 0.9177 1.9333 1.9332 -3.0953 -1.5953 0.0247 -0.6779 0.0123 -2.1779 -1.4877 3.6998 3.3643 3.3643 3.6998 0.4416 0.2147 -0.6322 0.0156 0.0155 3.2418 3.2418 0.4943 0.4942 2.1183 2.1182 -3.0953 -3.7153 -3.0953 -1.0584 -1.2853 -2.1322 3 8 8 8 8 8 8 8 8 8 8 8 8 3 5 5 6 6 10 11 13 14 15 16 17 18 12 10 13 11 14 15 16 17 18 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 317 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B0000000000000000000000000000000000000000306000000580000000014000001C00000000000D08C1180432C083000000800224424000820000210200088800086488082062C0D191842008608000C8C8071080C00E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethyl-propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethyl-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-<I>N</I>,<I>N</I>,2-trimethylpropan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethyl-propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methyl-propyl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZSCDBOWYZJWBIY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.209598838 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H26N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.209598838 22 1 0 1 0 0 0 0 1 -1