56721071 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 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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 21 21 22 17 39 20 40 5 6 9 12 13 7 23 24 8 25 26 10 12 14 15 27 28 29 11 30 13 16 31 19 17 32 18 33 21 34 20 20 35 22 36 22 37 38 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 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 9.8622 11.5942 7.2641 4.666 6.3981 8.1301 5.5321 8.9962 7.2641 4.666 3.8 5.5321 3.8 8.9962 9.8622 2.9061 9.8622 10.7282 2.9061 10.7282 2 2 6.7966 5.9996 8.5287 7.7316 6.6441 7.2641 7.8841 4.666 6.069 8.4592 9.8622 2.9132 11.2651 2.9132 1.4643 1.4643 10.3991 12.1312 -1.3623 -0.3623 1.1377 -0.3623 1.6377 1.6377 1.1377 1.1377 0.1377 1.6377 1.1377 0.1377 0.1377 0.1377 1.6377 1.6723 -0.3623 1.1377 -0.397 0.1377 1.1585 0.1169 2.1126 2.1126 2.1126 2.1126 0.1377 -0.4823 0.1377 2.2577 -0.1723 -0.1723 2.2577 2.2923 1.4477 -1.017 1.4706 -0.1952 -1.6723 -0.0523 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 8 10 11 11 13 14 15 16 17 18 19 21 12 13 10 12 14 15 11 13 16 19 17 18 21 20 20 22 22 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 352 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 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00000800000C0CC19E043EC6F3081200A0033467440082802031222008D8203EEC980926E2C2D19384700964C011C9D807B0D0D20E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[methyl(3-quinolylmethyl)amino]methyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[methyl(3-quinolinylmethyl)amino]methyl]benzene-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[methyl(quinolin-3-ylmethyl)amino]methyl]benzene-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[methyl(quinolin-3-ylmethyl)amino]methyl]benzene-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[methyl(quinolin-3-ylmethyl)amino]methyl]benzene-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[methyl(3-quinolylmethyl)amino]methyl]pyrocatechol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H18N2O2/c1-20(11-13-6-7-17(21)18(22)9-13)12-14-8-15-4-2-3-5-16(15)19-10-14/h2-10,21-22H,11-12H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OCNIHFBFZCAWDK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1=CC(=C(C=C1)O)O)CC2=CC3=CC=CC=C3N=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1=CC(=C(C=C1)O)O)CC2=CC3=CC=CC=C3N=C2 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 2021.05.07 294.136827821 22 0 0 0 0 0 0 0 1 -1