59242055 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 17 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 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 22 22 22 21 15 22 6 7 10 7 21 11 21 8 23 24 9 12 13 11 14 25 26 27 16 15 28 17 29 18 30 19 20 31 19 32 20 33 34 35 36 37 38 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 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 6.3981 3.8 4.666 5.5321 4.666 5.5321 4.666 5.5321 3.8 3.8 3.8 4.666 6.3981 2.9061 4.666 2.9061 6.3981 2 5.5321 2 5.5321 3.8 6.1426 5.7441 3.49 3.2631 4.11 4.1291 6.935 2.9132 2.9132 6.935 1.4643 5.5321 1.4643 3.18 3.8 4.42 3.7327 -2.7673 0.7327 2.2327 3.7327 0.2327 1.7327 -0.7673 2.2327 0.2327 3.2327 -1.2673 -1.2673 1.698 -2.2673 3.7673 -2.2673 2.2118 -2.7673 3.2535 3.2327 -3.7673 0.125 0.8153 0.7696 -0.0773 -0.3043 -0.9573 -0.9573 1.078 4.3873 -2.5773 1.8998 -3.3873 3.5656 -3.7673 -4.3873 -3.7673 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 8 8 9 9 11 12 13 14 15 16 17 18 7 21 11 21 9 12 13 11 14 16 15 17 18 19 20 19 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 357 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 0 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 00000371E07B20000400000000000000000000000000000000003C6080000000000000B1F400001E02000000000C0CC19E0633F6F7081400A003266264008288292122A00998203E6C988C2EA2C4F9DB8434286CC013C8E827B0C0100E00000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-[(3-methoxyphenyl)methyl]-N-methyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-[(3-methoxyphenyl)methyl]-N-methyl-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-<I>N</I>-[(3-methoxyphenyl)methyl]-<I>N</I>-methylquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-[(3-methoxyphenyl)methyl]-N-methylquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloranyl-N-[(3-methoxyphenyl)methyl]-N-methyl-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-chloroquinazolin-4-yl)-m-anisyl-methyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H16ClN3O/c1-21(11-12-6-5-7-13(10-12)22-2)16-14-8-3-4-9-15(14)19-17(18)20-16/h3-10H,11H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BLYUQFZFGQPBLA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.0981898 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H16ClN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1=CC(=CC=C1)OC)C2=NC(=NC3=CC=CC=C32)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1=CC(=CC=C1)OC)C2=NC(=NC3=CC=CC=C32)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 38.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.0981898 22 0 0 0 0 0 0 0 1 -1