3-[(cyclopropylamino)methyl]phenol

• ChemBase ID: 259372
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C1(CC1)NCc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CNC1CC1
• InChI: InChI=1S/C10H13NO/c12-10-3-1-2-8(6-10)7-11-9-4-5-9/h1-3,6,9,11-12H,4-5,7H2
• InChIKey: SIJJRPGHOJKDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylamino)methyl]phenol
• IUPAC Traditional name: 3-[(cyclopropylamino)methyl]phenol
• Synonyms: 3-[(cyclopropylamino)methyl]phenol

Database IDs

• MDL Number: MFCD09731114
• PubChem SID: 164315282
• PubChem CID: 16784379

CALCULATED PROPERTIES

• Acid pKa: 9.604555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3493631
• LogD (pH = 7.4): 0.10912653
• Log P: 1.2468857
• Molar Refractivity: 48.4981 cm^3
• Polarizability: 19.10122 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%