56840756 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 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 22 22 21 42 23 43 5 6 11 12 13 7 24 25 8 10 9 26 27 12 14 15 16 13 28 29 30 31 17 20 18 32 21 33 22 34 19 35 19 36 37 38 39 40 23 23 41 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 8.9962 8.9962 4.666 4.666 5.5321 4.666 5.5321 3.8 6.3981 5.5321 3.8 3.8 5.5321 2.9061 7.2641 6.3981 2.9061 2 2 6.3981 8.1301 7.2641 8.1301 5.7441 6.1426 5.32 4.9215 6.069 4.11 3.2631 3.49 2.9132 7.2641 5.8612 2.9132 1.4643 1.4643 6.0881 6.935 6.7081 7.2641 9.5331 8.9962 0.9573 2.9573 -0.5427 -3.5427 -0.0427 -1.5427 0.9573 -2.0427 1.4573 -2.0427 -0.0427 -3.0427 -3.0427 -1.508 0.9573 2.4573 -3.5773 -2.0218 -3.0635 -3.5427 1.4573 2.9573 2.4573 -0.6253 0.065 1.5399 0.8497 -1.7327 0.4943 0.2673 -0.5796 -0.888 0.3373 2.7673 -4.1973 -1.7098 -3.3756 -4.0796 -3.8527 -3.0057 3.5773 1.2673 3.5773 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 8 8 9 9 10 12 14 15 16 17 18 21 22 12 13 8 10 12 14 15 16 13 17 18 21 22 19 19 23 23 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 378 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 2 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 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00000800000C0CC19E0432C6F3081200A003246244008280202122200898203EEC980926E2C2D1D384740964C011C9D80790D0B20E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-[methyl-(2-methyl-4-quinolyl)amino]ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-[methyl-(2-methyl-4-quinolinyl)amino]ethyl]benzene-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-[methyl-(2-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-[methyl-(2-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-[methyl-(2-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-[methyl-(2-methyl-4-quinolyl)amino]ethyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H20N2O2/c1-13-11-17(15-5-3-4-6-16(15)20-13)21(2)10-9-14-7-8-18(22)19(23)12-14/h3-8,11-12,22-23H,9-10H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HKBDCDOXWOAXPH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 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 CC1=NC2=CC=CC=C2C(=C1)N(C)CCC3=CC(=C(C=C3)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC2=CC=CC=C2C(=C1)N(C)CCC3=CC(=C(C=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.6 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