10001761 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 53 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 14 16 17 17 18 18 19 19 20 21 21 21 22 22 22 15 10 21 13 22 16 39 7 9 27 7 8 23 24 25 26 10 12 11 28 29 14 16 17 13 30 15 15 31 18 19 32 20 33 20 34 35 36 37 38 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 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 4.5981 2.866 6.3301 8.0622 5.4641 4.5981 5.4641 4.5981 6.3301 3.732 6.3301 5.4641 5.4641 3.732 4.5981 7.1962 5.4641 7.1962 5.4641 6.3301 2 7.1962 4.386 3.9875 5.6762 6.0747 4.9272 6.5422 6.9407 6.001 3.1951 4.9272 7.7331 4.9272 6.3301 1.69 1.4631 2.31 8.5991 7.5062 7.7331 6.8862 -4.5 -1.5 -3.5 2.5 1 -0.5 0 -1.5 1.5 -2 2.5 -2 -3 -3 -3.5 3 3 4 4 4.5 -2 -3 0.0826 -0.6077 -0.5826 0.1077 1.31 0.9174 1.6077 -1.69 -3.31 2.69 4.31 4.31 5.12 -1.4631 -2.31 -2.5369 2.81 -3.5369 -2.69 -2.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 11 12 13 14 16 17 18 19 10 12 14 16 17 13 15 15 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 318 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000200000000000000000000000000000000306000000000000000014000001E00300800000C04C39806320682C006008002204200008208002020000888800E0C880C262286B11B84702866D01188B807F0D0B20E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-iodo-2,5-dimethoxy-phenyl)ethylamino]methyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-iodo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-iodo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-iodo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-iodanyl-2,5-dimethoxy-phenyl)ethylamino]methyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-iodo-2,5-dimethoxy-phenyl)ethylamino]methyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H20INO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FEUZHYRXGQTBRO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.04879 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H20INO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)I Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.04879 22 0 0 0 0 0 0 0 1 -1