28713740 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 8 8 11 27 9 31 32 14 18 6 7 20 21 8 22 23 9 10 12 13 24 14 25 26 15 28 15 29 16 30 17 33 19 34 19 35 36 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 6.3301 5.4641 9.7942 3.732 8.0622 7.1962 8.9282 6.3301 9.7942 8.9282 4.5981 10.6603 9.7942 3.732 10.6603 2.866 2 2.866 2 8.4607 7.6636 6.7976 7.5947 8.3913 4.9966 4.1996 5.4641 11.1972 9.7942 11.1972 10.3312 9.2573 2.866 1.4631 2.866 1.4631 1.345 -0.155 1.345 -1.155 0.345 -0.155 -0.155 0.345 0.345 -1.155 0.345 -0.155 -1.655 -0.155 -1.155 0.345 -0.155 -1.655 -1.155 0.8199 0.8199 -0.6299 -0.6299 -1.465 0.8199 0.8199 -0.775 0.155 -2.275 -1.465 1.655 1.655 0.965 0.155 -2.275 -1.465 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 9 10 12 13 14 16 17 18 14 18 9 10 12 13 15 15 16 17 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 283 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 00000371E07320000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19E043CC092C81000A8033577540082802031022008D8A13864980860F2C09191942008609600C8C8071889809E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-aminophenyl)-N-(2-pyridylmethyl)propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-aminophenyl)-N-(2-pyridinylmethyl)propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-aminophenyl)-<I>N</I>-(pyridin-2-ylmethyl)propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-aminophenyl)-N-(pyridin-2-ylmethyl)propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-aminophenyl)-N-(pyridin-2-ylmethyl)propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-aminophenyl)-N-(2-pyridylmethyl)propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H17N3O/c16-14-7-2-1-5-12(14)8-9-15(19)18-11-13-6-3-4-10-17-13/h1-7,10H,8-9,11,16H2,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HCJQRINKTWTACR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.137162174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H17N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)CCC(=O)NCC2=CC=CC=N2)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)CCC(=O)NCC2=CC=CC=N2)N 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 2021.05.07 255.137162174 19 0 0 0 0 0 0 0 1 -1