166550 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 49 8 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 23 23 23 16 23 4 6 8 22 48 49 5 11 24 9 25 26 7 27 28 10 29 30 12 31 32 10 13 14 33 34 35 15 36 37 16 38 17 39 18 19 17 40 20 41 21 42 22 43 22 44 45 46 47 1 1 1 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 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 4 2 5 11 24 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 49 12.6647 7.81 2.31 8.2439 9.2188 8.2439 9.2188 6.81 10.0006 10.0006 7.6204 6.31 10.8946 10.8946 5.31 11.8007 11.8007 4.81 4.81 3.81 3.81 3.31 13.5327 7.6278 9.7036 8.9498 7.6394 8.2439 8.9498 9.7036 6.9177 6.2274 8.1051 7.2338 7.1357 6.2023 6.8926 10.8874 10.8874 12.3364 5.12 5.12 3.5 3.5 13.2248 14.0708 13.8406 2 2 1.0488 0.0246 -0.8414 0.9256 1.1481 -0.8763 -1.0989 0.0246 0.5246 -0.4754 1.7074 -0.8414 1.0593 -1.01 -0.8414 0.5454 -0.4962 0.0246 -1.7074 0.0246 -1.7074 -0.8414 0.5521 0.8562 1.5347 1.7067 -1.0143 -1.4963 -1.6575 -1.4854 0.6352 0.2367 2.094 2.1922 1.3209 -1.452 -1.0534 1.6792 -1.63 -0.8083 0.5616 -2.2444 0.5616 -2.2444 0.014 0.2442 1.0902 -1.3783 -0.3045 3 8 8 8 8 8 8 8 8 8 8 8 8 4 9 9 10 13 14 15 15 16 18 19 20 21 11 10 13 14 16 17 18 19 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 354 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2000000000000000000000000000000000000000306000000580000000014000001E00100000000C2CC1980632C6834004008002244240008208002022000888000E6C880C262284B19B84302064D01188E80790D0B30EA8000100001000005000020000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H26N2O/c1-15-13-18-14-20(23-2)8-5-17(18)10-12-22(15)11-9-16-3-6-19(21)7-4-16/h3-8,14-15H,9-13,21H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GNCHTURXQMPGMG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.204513457 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H26N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2=C(CCN1CCC3=CC=C(C=C3)N)C=CC(=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2=C(CCN1CCC3=CC=C(C=C3)N)C=CC(=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.204513457 23 1 0 1 0 0 0 0 1 1