N-[4-(aminomethyl)phenyl]-N-methylpyridine-4-carboxamide

• ChemBase ID: 277019
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: C(=O)(N(c1ccc(cc1)CN)C)c1ccncc1
• Canonical SMILES: NCc1ccc(cc1)N(C(=O)c1ccncc1)C
• InChI: InChI=1S/C14H15N3O/c1-17(13-4-2-11(10-15)3-5-13)14(18)12-6-8-16-9-7-12/h2-9H,10,15H2,1H3
• InChIKey: FHMPCUKLGILFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-N-methylpyridine-4-carboxamide
• Synonyms: N-[4-(aminomethyl)phenyl]-N-methylpyridine-4-carboxamide

Database IDs

• MDL Number: MFCD11529574
• PubChem SID: 164332929
• PubChem CID: 43275486

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1480122
• LogD (pH = 7.4): -1.1867696
• Log P: 0.8372927
• Molar Refractivity: 71.0239 cm^3
• Polarizability: 27.247534 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.227

Product Information

• Purity: 95%