N-[3-(aminomethyl)phenyl]-4-methylpiperazine-1-carboxamide

• ChemBase ID: 263252
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: C(=O)(N1CCN(CC1)C)Nc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C13H20N4O/c1-16-5-7-17(8-6-16)13(18)15-12-4-2-3-11(9-12)10-14/h2-4,9H,5-8,10,14H2,1H3,(H,15,18)
• InChIKey: JNFRFQOEHTZSKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-4-methylpiperazine-1-carboxamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-4-methylpiperazine-1-carboxamide
• Synonyms: N-[3-(aminomethyl)phenyl]-4-methylpiperazine-1-carboxamide

Database IDs

• MDL Number: MFCD11132930
• PubChem SID: 164319162
• PubChem CID: 43133032

CALCULATED PROPERTIES

• Acid pKa: 13.324915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.150312
• LogD (pH = 7.4): -1.5487099
• Log P: 0.29765078
• Molar Refractivity: 73.9146 cm^3
• Polarizability: 27.869453 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.32

Product Information

• Purity: 95%