168912 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 7 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 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 5 7 13 10 20 37 4 6 9 5 11 12 10 21 22 8 14 9 15 23 24 25 16 26 17 27 28 29 30 18 31 19 32 17 33 34 19 35 36 38 39 40 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 4.883 4.0786 4.383 3.7595 3.982 3.9491 5.784 6.0065 5.383 4.5125 2.769 3.2295 4.883 6.5365 6.997 2 2.2318 7.5342 7.766 4.6419 3.5053 3.4457 5.652 4.9563 5.0159 2.638 3.3744 4.263 4.883 5.503 6.3916 7.128 1.4083 1.7789 7.9871 8.3578 3.4603 5.1542 4.9912 4.1296 -2.3225 2.4963 -0.1319 -0.9137 -1.8886 0.7691 -1.8886 -0.9137 -0.1319 1.5953 -0.5914 -2.6088 -3.3225 -2.6088 -0.5914 -1.2939 -2.3095 -2.3095 -1.294 3.3225 1.202 0.4072 0.4267 1.1624 1.9572 0.0146 -3.2116 -3.3225 -3.9425 -3.3225 -3.2116 0.0146 -1.1089 -2.7329 -2.733 -1.109 2.5426 2.9733 3.8348 3.6718 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 7 7 8 11 12 14 15 16 18 5 11 12 8 14 15 16 17 18 19 17 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 349 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B0000000000000000000000000000000000000000306000000400000000014000001C00100000000C08C1180432C083C00000800224424000820000210200088880086488082062C09191842008609000C8C8071080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-(11-methylbenzo[b][1]benzazepin-5-yl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-(11-methyl-5-benzo[b][1]benzazepinyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-methyl-2-(11-methylbenzo[b][1]benzazepin-5-yl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-(11-methylbenzo[b][1]benzazepin-5-yl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-2-(11-methylbenzo[b][1]benzazepin-5-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl-[2-(11-methylbenzo[b][1]benzazepin-5-yl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H20N2/c1-19-12-11-14-13-15-7-3-5-9-17(15)20(2)18-10-6-4-8-16(14)18/h3-10,13,19H,11-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MHBXHCOUWYQAFZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.162648646 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H20N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCC1=CC2=CC=CC=C2N(C3=CC=CC=C31)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCC1=CC2=CC=CC=C2N(C3=CC=CC=C31)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.162648646 20 0 0 0 0 0 0 0 1 21