2-[1-(aminomethyl)cyclobutyl]ethan-1-ol

• ChemBase ID: 237197
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1(CN)(CCC1)CCO
• Canonical SMILES: OCCC1(CN)CCC1
• InChI: InChI=1S/C7H15NO/c8-6-7(4-5-9)2-1-3-7/h9H,1-6,8H2
• InChIKey: WSWCSURNOQMPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(aminomethyl)cyclobutyl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(aminomethyl)cyclobutyl]ethanol
• Synonyms: 2-[1-(aminomethyl)cyclobutyl]ethan-1-ol

Database IDs

• MDL Number: MFCD22391928
• PubChem SID: 164293107
• PubChem CID: 54447940

CALCULATED PROPERTIES

• Acid pKa: 15.954447
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0120332
• LogD (pH = 7.4): -2.1596272
• Log P: -0.014422028
• Molar Refractivity: 37.3896 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.071

Product Information

• Purity: 95%