69222845 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 44 8 7 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 1 2 2 2 3 3 4 4 5 5 5 7 7 7 7 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 23 20 23 6 10 28 6 8 8 9 6 9 13 8 11 24 25 14 12 26 27 15 29 30 16 18 17 31 19 32 33 34 35 20 36 19 38 21 37 39 22 22 40 41 42 43 44 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 39 40 41 42 43 44 3.8 4.666 5.5321 4.666 3.8 4.666 6.3981 5.5321 3.8 5.5321 6.3981 5.5321 2.9061 2.9061 7.2641 4.666 2 6.3981 2 4.666 6.3981 5.5321 3.8 6.6101 7.0087 6.1426 5.7441 4.1291 6.186 5.7875 2.9132 2.9132 7.5741 7.801 6.9541 4.1291 6.935 1.4643 1.4643 6.935 5.5321 3.18 3.8 4.42 -3.5 -0 1.5 3 1.5 1 3 2.5 2.5 -0.5 4 -1.5 0.9653 3.0347 4.5 -2 1.4792 -2 2.5208 -3 -3 -3.5 -4.5 2.4174 3.1077 -0.6077 0.0826 -0.31 4.5826 3.8923 0.3454 3.6546 3.9631 4.81 5.0369 -1.69 -1.69 1.1671 2.8329 -3.31 -4.12 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 5 9 12 12 13 14 16 17 18 20 21 6 8 8 9 6 9 13 14 16 18 17 19 20 19 21 22 22 0 Compound Canonicalized 5 2012.11.26 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CC19F0633F6F6C81400A003266264008288292122A00998A03E6C988C2EA2C4F9DB8434286CC013C8E827B0C0100E00000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3-methoxyphenyl)methyl]-2-propyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3-methoxyphenyl)methyl]-2-propyl-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(3-methoxyphenyl)methyl]-2-propylquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3-methoxyphenyl)methyl]-2-propylquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3-methoxyphenyl)methyl]-2-propyl-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 m-anisyl-(2-propylquinazolin-4-yl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H21N3O/c1-3-7-18-21-17-11-5-4-10-16(17)19(22-18)20-13-14-8-6-9-15(12-14)23-2/h4-6,8-12H,3,7,13H2,1-2H3,(H,20,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PGZJSWZUFJPAAF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H21N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=NC2=CC=CC=C2C(=N1)NCC3=CC(=CC=C3)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=NC2=CC=CC=C2C(=N1)NCC3=CC(=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.168462302 23 0 0 0 0 0 0 0 1 -1