1-[3-(aminomethyl)phenyl]-3-(pyridin-4-ylmethyl)urea

• ChemBase ID: 268692
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: C(=O)(Nc1cc(CN)ccc1)NCc1ccncc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)NCc1ccncc1
• InChI: InChI=1S/C14H16N4O/c15-9-12-2-1-3-13(8-12)18-14(19)17-10-11-4-6-16-7-5-11/h1-8H,9-10,15H2,(H2,17,18,19)
• InChIKey: CTHWLDCXKRLGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 1-[3-(aminomethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
• Synonyms: 1-[3-(aminomethyl)phenyl]-3-(pyridin-4-ylmethyl)urea

Database IDs

• MDL Number: MFCD12550861
• PubChem SID: 164324602
• PubChem CID: 43246046

CALCULATED PROPERTIES

• Acid pKa: 13.469356
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3073444
• LogD (pH = 7.4): -0.9669301
• Log P: 0.73365587
• Molar Refractivity: 75.4235 cm^3
• Polarizability: 28.397621 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.324

Product Information

• Purity: 95%