{2-[(cyclohexylamino)methyl]phenyl}methanol hydrochloride

• ChemBase ID: 11352
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: N(Cc1c(CO)cccc1)C1CCCCC1.Cl
• Canonical SMILES: OCc1ccccc1CNC1CCCCC1.Cl
• InChI: InChI=1S/C14H21NO.ClH/c16-11-13-7-5-4-6-12(13)10-15-14-8-2-1-3-9-14;/h4-7,14-16H,1-3,8-11H2;1H
• InChIKey: XROVHZNSSDYNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(cyclohexylamino)methyl]phenyl}methanol hydrochloride
• IUPAC Traditional name: {2-[(cyclohexylamino)methyl]phenyl}methanol hydrochloride
• Synonyms: (2-Cyclohexylaminomethyl-phenyl)-methanol hydrochloride

Database IDs

• CAS Number: 436099-68-2
• MDL Number: MFCD03306013
• PubChem SID: 160974659
• PubChem CID: 2905186

CALCULATED PROPERTIES

• Acid pKa: 14.94657
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6378254
• LogD (pH = 7.4): 0.264289
• Log P: 2.5635154
• Molar Refractivity: 67.1361 cm^3
• Polarizability: 26.494164 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false