[1-(aminomethyl)cyclobutyl]methanol

• ChemBase ID: 38115
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1CCC1(CO)CN
• Canonical SMILES: NCC1(CO)CCC1
• InChI: InChI=1S/C6H13NO/c7-4-6(5-8)2-1-3-6/h8H,1-5,7H2
• InChIKey: ZDGSQIAVDXICTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2041-56-7
• MDL Number: MFCD09864389
• PubChem SID: 161001422
• PubChem CID: 22639984

CALCULATED PROPERTIES

• Acid pKa: 15.072174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2951734
• LogD (pH = 7.4): -2.3910558
• Log P: -0.30308324
• Molar Refractivity: 32.6346 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false