63724220 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 7 7 7 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 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 13 14 15 16 16 16 17 17 18 19 19 20 14 8 14 27 15 20 19 38 39 6 7 21 22 8 9 11 23 24 10 12 25 13 26 28 29 30 13 31 32 15 17 18 19 20 18 33 34 35 36 37 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 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 5.4641 4.5981 7.1962 9.7942 2.866 2.866 2 3.732 2 3.732 2 2 2.866 5.4641 6.3301 8.0622 6.3301 7.1962 8.9282 8.0622 3.4766 3.0781 1.3894 1.788 1.4631 4.269 4.5981 2.62 2 1.38 1.4631 2.866 5.7932 7.1962 9.3267 8.5297 8.5991 10.3312 9.7942 -1.75 -0.25 -0.75 0.75 0.75 -0.25 1.25 -0.75 -0.75 -1.75 2.25 -1.75 -2.25 -0.75 -0.25 0.75 0.75 1.25 1.25 -0.25 0.6423 1.3326 1.3577 0.6674 -0.44 -2.06 0.37 2.25 2.87 2.25 -2.06 -2.87 1.06 1.87 1.725 1.725 -0.56 1.06 0.13 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 8 9 10 12 15 16 16 17 15 20 8 9 10 12 13 13 17 18 20 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 308 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19E043EC092C81000A8033577540082802037022008D8A1B864D80860F2C0D5B1942108609400C8C9871888800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(aminomethyl)-N-(2-propylphenyl)pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(aminomethyl)-N-(2-propylphenyl)-2-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(aminomethyl)-<I>N</I>-(2-propylphenyl)pyridine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(aminomethyl)-N-(2-propylphenyl)pyridine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(aminomethyl)-N-(2-propylphenyl)pyridine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(aminomethyl)-N-(2-propylphenyl)picolinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H19N3O/c1-2-5-13-6-3-4-7-14(13)19-16(20)15-9-8-12(10-17)11-18-15/h3-4,6-9,11H,2,5,10,17H2,1H3,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XBYZZLRYBVUCJJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.152812238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H19N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC=CC=C1NC(=O)C2=NC=C(C=C2)CN SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC=CC=C1NC(=O)C2=NC=C(C=C2)CN Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.152812238 20 0 0 0 0 0 0 0 1 -1