67603248 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 17 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 14 14 16 16 17 17 18 19 20 20 21 22 22 22 23 23 23 19 13 22 15 23 7 27 28 8 18 11 18 8 10 24 9 11 12 16 17 14 13 25 15 15 26 19 29 20 30 31 21 21 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 7 4 8 10 24 3 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 8.0437 2.866 2.866 5.4747 7.2641 6.358 6.3465 6.358 5.4641 7.2067 5.4641 4.5981 3.732 4.5981 3.732 7.1951 8.0784 7.2641 8.0553 8.9386 8.927 2 2.866 6.3393 4.5981 4.5981 5.4676 4.9414 6.6546 8.0856 7.7998 9.4791 9.4604 2.31 1.4631 1.69 3.486 2.866 2.246 -3.5272 0.5272 2.5272 -0.9973 1.0064 2.5619 -0.5074 0.4926 1.0272 -1.0174 2.0272 0.5272 1.0272 2.5272 2.0272 -2.0173 -0.5274 2.048 -2.5273 -1.0374 -2.0373 1.0272 3.5272 -1.1273 -0.0928 3.1472 -1.6173 -0.6811 -2.3211 0.0925 2.3601 -0.7336 -2.3535 1.5642 1.3372 0.4903 3.5272 4.1472 3.5272 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 9 10 10 11 12 13 14 16 17 19 20 8 18 11 18 4 9 11 12 16 17 14 13 15 15 19 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E07B30000400000000000000000000000000000000003C6080000000000000B1F400001E02100000000C2EC19E2637D6F6481400A003246364008288293127A009D8A03EEE988D6EA2C5FBDB94342A6EC01B4AE827B0D0F30E20400122000240004080024400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-chlorophenyl)-(6,7-dimethoxyquinazolin-4-yl)methanamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-chlorophenyl)-(6,7-dimethoxy-4-quinazolinyl)methanamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-chlorophenyl)-(6,7-dimethoxyquinazolin-4-yl)methanamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-chlorophenyl)-(6,7-dimethoxyquinazolin-4-yl)methanamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-chlorophenyl)-(6,7-dimethoxyquinazolin-4-yl)methanamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3-chlorophenyl)-(6,7-dimethoxyquinazolin-4-yl)methyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H16ClN3O2/c1-22-14-7-12-13(8-15(14)23-2)20-9-21-17(12)16(19)10-4-3-5-11(18)6-10/h3-9,16H,19H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VMPKQVRKDOOSOW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.0931045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H16ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)C(C3=CC(=CC=C3)Cl)N)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)C(C3=CC(=CC=C3)Cl)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.0931045 23 1 0 1 0 0 0 0 1 -1