2-(benzylamino)-3-methylbutan-1-ol hydrochloride

• ChemBase ID: 275697
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: N(C(C(C)C)CO)Cc1ccccc1.Cl
• Canonical SMILES: OCC(C(C)C)NCc1ccccc1.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-10(2)12(9-14)13-8-11-6-4-3-5-7-11;/h3-7,10,12-14H,8-9H2,1-2H3;1H
• InChIKey: YNJGDAQROKNUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-3-methylbutan-1-ol hydrochloride
• IUPAC Traditional name: 2-(benzylamino)-3-methylbutan-1-ol hydrochloride
• Synonyms: 2-(benzylamino)-3-methylbutan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18917400
• PubChem SID: 164331607
• PubChem CID: 54593817

CALCULATED PROPERTIES

• Acid pKa: 15.112097
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0382215
• LogD (pH = 7.4): -0.005645393
• Log P: 2.145563
• Molar Refractivity: 59.0127 cm^3
• Polarizability: 23.547762 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.155

Product Information

• Purity: 95%