3-[1-(aminomethyl)cyclobutyl]butan-1-ol

• ChemBase ID: 247158
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C1(C(CCO)C)(CN)CCC1
• Canonical SMILES: OCCC(C1(CN)CCC1)C
• InChI: InChI=1S/C9H19NO/c1-8(3-6-11)9(7-10)4-2-5-9/h8,11H,2-7,10H2,1H3
• InChIKey: WEFPBWBKWIEGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(aminomethyl)cyclobutyl]butan-1-ol
• IUPAC Traditional name: 3-[1-(aminomethyl)cyclobutyl]butan-1-ol
• Synonyms: 3-[1-(aminomethyl)cyclobutyl]butan-1-ol

Database IDs

• PubChem SID: 164303068
• PubChem CID: 71758156

CALCULATED PROPERTIES

• Acid pKa: 17.088337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2975698
• LogD (pH = 7.4): -1.6701915
• Log P: 0.7171657
• Molar Refractivity: 46.5392 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%