[1-(benzylamino)cyclobutyl]methanol

• ChemBase ID: 241386
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N(C1(CO)CCC1)Cc1ccccc1
• Canonical SMILES: OCC1(NCc2ccccc2)CCC1
• InChI: InChI=1S/C12H17NO/c14-10-12(7-4-8-12)13-9-11-5-2-1-3-6-11/h1-3,5-6,13-14H,4,7-10H2
• InChIKey: YJNPDPPLKBYCET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(benzylamino)cyclobutyl]methanol
• IUPAC Traditional name: [1-(benzylamino)cyclobutyl]methanol
• Synonyms: [1-(benzylamino)cyclobutyl]methanol

Database IDs

• MDL Number: MFCD20410517
• PubChem SID: 164297296
• PubChem CID: 64759910

CALCULATED PROPERTIES

• Acid pKa: 14.777342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4532205
• LogD (pH = 7.4): -0.17944118
• Log P: 1.6753945
• Molar Refractivity: 57.3001 cm^3
• Polarizability: 22.80903 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%