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

• ChemBase ID: 285064
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C1(NCc2ccccc2)(CCO)CCC1
• Canonical SMILES: OCCC1(NCc2ccccc2)CCC1
• InChI: InChI=1S/C13H19NO/c15-10-9-13(7-4-8-13)14-11-12-5-2-1-3-6-12/h1-3,5-6,14-15H,4,7-11H2
• InChIKey: JTPDTLHGEXRINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602489
• PubChem SID: 180670595
• PubChem CID: 58134720

CALCULATED PROPERTIES

• Acid pKa: 15.915191
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4375067
• LogD (pH = 7.4): -0.342112
• Log P: 1.7353543
• Molar Refractivity: 62.1655 cm^3
• Polarizability: 24.65497 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%