[2-(azepan-1-ylmethyl)phenyl]methanol

• ChemBase ID: 21878
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1(Cc2c(CO)cccc2)CCCCCC1
• Canonical SMILES: OCc1ccccc1CN1CCCCCC1
• InChI: InChI=1S/C14H21NO/c16-12-14-8-4-3-7-13(14)11-15-9-5-1-2-6-10-15/h3-4,7-8,16H,1-2,5-6,9-12H2
• InChIKey: JWNZOERCZGLXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-ylmethyl)phenyl]methanol
• IUPAC Traditional name: [2-(azepan-1-ylmethyl)phenyl]methanol
• Synonyms: [2-(azepan-1-ylmethyl)phenyl]methanol; [2-(1-Azepanylmethyl)phenyl]methanol

Database IDs

• CAS Number: 356539-02-1
• MDL Number: MFCD03211257
• PubChem SID: 160985185
• PubChem CID: 832689

CALCULATED PROPERTIES

• Acid pKa: 14.946136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9161031
• LogD (pH = 7.4): 0.44182223
• Log P: 2.4422276
• Molar Refractivity: 68.1596 cm^3
• Polarizability: 26.494133 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false