69057670 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 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 11 11 13 13 14 14 15 15 15 16 17 17 18 18 19 20 21 21 22 22 22 23 23 23 8 13 10 22 12 23 7 16 21 37 38 7 8 9 11 14 10 24 12 12 25 17 18 16 26 19 20 21 27 19 28 20 29 30 31 32 33 34 35 36 39 40 41 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 2 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 5.4804 2 2 5.492 8.9096 4.5981 4.5981 5.492 3.732 2.866 3.732 2.866 6.3406 6.3981 8.061 6.3981 7.2124 6.3291 8.0726 7.1893 8.9212 2 2 3.732 3.732 6.9338 6.9338 7.2196 5.7886 8.6131 7.1821 9.14 9.5305 2.62 2 1.38 9.443 8.3692 1.38 2 2.62 0.3393 -0.6953 -2.6953 -2.73 3.3791 -1.1953 -2.1953 -0.6607 -0.6953 -1.1953 -2.6953 -2.1953 0.8493 -1.1745 1.8692 -2.2161 0.3593 1.8492 0.8693 2.3592 2.3792 0.3047 -3.6953 -0.0753 -3.3153 -0.8624 -2.5282 -0.2607 2.153 0.5655 2.9791 1.7991 2.4939 0.3047 0.9247 0.3047 3.6953 3.6829 -3.6953 -4.3153 -3.6953 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 6 7 8 9 10 11 13 13 14 15 15 17 18 7 16 7 8 9 11 14 10 12 12 17 18 16 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CC19E063EC6F2481400A0033467440082882031222008D8A03EEC980D26E2C4B19B86382AE6C019CAE807F0F0BF0E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]methanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]methanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(6,7-dimethoxy-4-quinolyl)oxy]benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18N2O3/c1-21-17-9-14-15(10-18(17)22-2)20-8-7-16(14)23-13-5-3-12(11-19)4-6-13/h3-10H,11,19H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZNTNSNCFSSWRLW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.13174244 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.13174244 23 0 0 0 0 0 0 0 1 -1