4-[(cyclopropylamino)methyl]phenol

• ChemBase ID: 259065
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C1(CC1)NCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CNC1CC1
• InChI: InChI=1S/C10H13NO/c12-10-5-1-8(2-6-10)7-11-9-3-4-9/h1-2,5-6,9,11-12H,3-4,7H2
• InChIKey: LKWSHXQLGSJANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclopropylamino)methyl]phenol
• IUPAC Traditional name: 4-[(cyclopropylamino)methyl]phenol
• Synonyms: 4-[(cyclopropylamino)methyl]phenol

Database IDs

• MDL Number: MFCD09048706
• PubChem SID: 164314975
• PubChem CID: 16776261

CALCULATED PROPERTIES

• Acid pKa: 9.757199
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4509127
• LogD (pH = 7.4): -0.23442316
• Log P: 1.0664889
• Molar Refractivity: 48.4981 cm^3
• Polarizability: 19.101187 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%