3-{[(cyclopropylmethyl)amino]methyl}phenol

• ChemBase ID: 266408
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1CC1CNCc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CNCC1CC1
• InChI: InChI=1S/C11H15NO/c13-11-3-1-2-10(6-11)8-12-7-9-4-5-9/h1-3,6,9,12-13H,4-5,7-8H2
• InChIKey: PKKMQAQBALNNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(cyclopropylmethyl)amino]methyl}phenol
• IUPAC Traditional name: 3-{[(cyclopropylmethyl)amino]methyl}phenol
• Synonyms: 3-{[(cyclopropylmethyl)amino]methyl}phenol

Database IDs

• MDL Number: MFCD11140433
• PubChem SID: 164322318
• PubChem CID: 28431206

CALCULATED PROPERTIES

• Acid pKa: 8.973375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1540378
• LogD (pH = 7.4): -0.015406452
• Log P: 1.2320653
• Molar Refractivity: 53.2289 cm^3
• Polarizability: 20.9467 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.816

Product Information

• Purity: 95%