2-(benzylamino)-2-cyclopropylethan-1-ol

• ChemBase ID: 243211
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1(CC1)C(NCc1ccccc1)CO
• Canonical SMILES: OCC(C1CC1)NCc1ccccc1
• InChI: InChI=1S/C12H17NO/c14-9-12(11-6-7-11)13-8-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2
• InChIKey: DZDKMEPDTJSHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-2-cyclopropylethan-1-ol
• IUPAC Traditional name: 2-(benzylamino)-2-cyclopropylethanol
• Synonyms: 2-(benzylamino)-2-cyclopropylethan-1-ol

Database IDs

• MDL Number: MFCD14622851
• PubChem SID: 164299121
• PubChem CID: 61310753

CALCULATED PROPERTIES

• Acid pKa: 15.111106
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4863826
• LogD (pH = 7.4): -0.36729136
• Log P: 1.681837
• Molar Refractivity: 57.2105 cm^3
• Polarizability: 22.809032 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.671

Product Information

• Purity: 95%