9977044 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 35 8 8 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 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 14 15 15 16 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 17 11 21 13 22 14 23 7 9 30 7 8 24 25 26 27 11 12 10 28 29 14 16 15 13 31 17 18 17 32 19 33 20 34 20 35 36 37 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 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 4.5981 2.866 6.3301 8.0622 5.4641 4.5981 5.4641 4.5981 6.3301 6.3301 3.732 5.4641 5.4641 7.1962 3.732 5.4641 4.5981 7.1962 5.4641 6.3301 2 7.1962 8.9282 4.386 3.9875 5.6762 6.0747 6.5422 6.9407 4.9272 6.001 3.1951 4.9272 7.7331 4.9272 6.3301 1.69 1.4631 2.31 7.5062 7.7331 6.8862 9.2382 9.4651 8.6182 -4.5 -1.5 -3.5 2.5 1 -0.5 0 -1.5 1.5 2.5 -2 -2 -3 3 -3 3 -3.5 4 4 4.5 -2 -3 3 0.0826 -0.6077 -0.5826 0.1077 0.9174 1.6077 1.31 -1.69 -3.31 2.69 4.31 4.31 5.12 -1.4631 -2.31 -2.5369 -3.5369 -2.69 -2.4631 2.4631 3.31 3.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 13 14 15 16 18 19 11 12 14 16 15 13 17 18 17 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 331 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000001000000000000000000000000000000000306000000000000000014000001E0050000001AC04C19806320682C004008002204200008208002020040888800E0CA80C262284B11B84302866D01188AA17F0D0B20E03000100800804000600020100100800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromo-2,5-dimethoxy-phenyl)-N-[(2-methoxyphenyl)methyl]ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromo-2,5-dimethoxyphenyl)-<I>N</I>-[(2-methoxyphenyl)methyl]ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromanyl-2,5-dimethoxy-phenyl)-N-[(2-methoxyphenyl)methyl]ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromo-2,5-dimethoxy-phenyl)ethyl-o-anisyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SUXGNJVVBGJEFB-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 2021.10.14 379.07831 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H22BrNO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Br)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Br)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.07831 23 0 0 0 0 0 0 0 1 -1