56840763 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 8 8 7 7 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 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 17 17 18 19 19 20 21 21 22 22 23 14 42 16 43 6 12 32 18 20 6 7 8 9 24 25 10 11 26 27 28 29 30 31 14 33 15 34 13 17 18 19 16 16 35 20 36 21 22 37 38 23 39 23 40 41 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 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 7.2641 5.5321 4.666 4.666 5.5321 5.5321 5.5321 6.5321 4.5321 6.3981 4.666 4.666 3.8 6.3981 4.666 5.5321 5.5321 3.8 2.9061 5.5321 2.9061 2 2 5.7441 6.1426 6.5321 7.1521 6.5321 4.5321 3.9121 4.5321 4.1291 6.935 4.1291 4.1291 6.069 2.9132 6.069 2.9132 1.4643 1.4643 7.801 4.9951 3.1123 4.1123 -1.3877 -4.3877 0.1123 -0.8877 1.1123 0.1123 0.1123 1.6123 1.6123 -2.3877 -2.8877 2.6123 2.6123 3.1123 -2.8877 -3.8877 -2.353 -3.8877 -4.4223 -2.8668 -3.9085 -1.4703 -0.78 -0.5077 0.1123 0.7323 0.7323 0.1123 -0.5077 -1.0777 1.3023 1.3023 2.9223 -2.5777 -1.733 -4.1977 -5.0423 -2.5548 -4.2206 2.8023 4.4223 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 10 11 12 12 13 13 14 15 17 18 19 21 22 18 20 10 11 14 15 13 17 18 19 16 16 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 388 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100800000E0CC19E043EC6F2C81200A0033467440082802031222008D8A03EEC980926E2C2D1D384740964D011C9D80790D0F20FA0000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1,1-dimethyl-2-(4-quinolylamino)ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-methyl-1-(4-quinolinylamino)propan-2-yl]benzene-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-methyl-1-(quinolin-4-ylamino)propan-2-yl]benzene-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-methyl-1-(quinolin-4-ylamino)propan-2-yl]benzene-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-methyl-1-(quinolin-4-ylamino)propan-2-yl]benzene-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[1,1-dimethyl-2-(4-quinolylamino)ethyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H20N2O2/c1-19(2,13-7-8-17(22)18(23)11-13)12-21-16-9-10-20-15-6-4-3-5-14(15)16/h3-11,22-23H,12H2,1-2H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VFFLDKHXEJEAQQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.152477885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H20N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(CNC1=CC=NC2=CC=CC=C21)C3=CC(=C(C=C3)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(CNC1=CC=NC2=CC=CC=C21)C3=CC(=C(C=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.152477885 23 0 0 0 0 0 0 0 1 -1