N-[3-(aminomethyl)phenyl]cyclobutanecarboxamide

• ChemBase ID: 255425
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(Nc1cc(CN)ccc1)C1CCC1
• Canonical SMILES: NCc1cccc(c1)NC(=O)C1CCC1
• InChI: InChI=1S/C12H16N2O/c13-8-9-3-1-6-11(7-9)14-12(15)10-4-2-5-10/h1,3,6-7,10H,2,4-5,8,13H2,(H,14,15)
• InChIKey: MJJZKJAKJMAJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]cyclobutanecarboxamide
• Synonyms: N-[3-(aminomethyl)phenyl]cyclobutanecarboxamide

Database IDs

• MDL Number: MFCD09046518
• PubChem SID: 164311335
• PubChem CID: 16774142

CALCULATED PROPERTIES

• Acid pKa: 13.952486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3720881
• LogD (pH = 7.4): -0.14623378
• Log P: 1.5610895
• Molar Refractivity: 61.3946 cm^3
• Polarizability: 23.369555 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%