2-(benzylamino)-4-methylpentan-1-ol

• ChemBase ID: 59299
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: N(Cc1ccccc1)C(CO)CC(C)C
• Canonical SMILES: OCC(CC(C)C)NCc1ccccc1
• InChI: InChI=1S/C13H21NO/c1-11(2)8-13(10-15)14-9-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3
• InChIKey: NGUIWPIKSQLDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-4-methylpentan-1-ol
• IUPAC Traditional name: 2-(benzylamino)-4-methylpentan-1-ol
• Synonyms: 2-(Benzylamino)-4-methylpentan-1-ol

Database IDs

• MDL Number: MFCD12826138
• PubChem SID: 162064062
• PubChem CID: 14143040

CALCULATED PROPERTIES

• Acid pKa: 15.119525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.65663534
• LogD (pH = 7.4): 0.4595122
• Log P: 2.5121777
• Molar Refractivity: 63.6907 cm^3
• Polarizability: 25.394178 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false