benzyl(3-methylbutan-2-yl)amine hydrochloride

• ChemBase ID: 55191
• Molecular Formular: C12H20ClN
• Molecular Mass: 213.7469
• Monoisotopic Mass: 213.12842733
• SMILES: c1(ccccc1)CNC(C)C(C)C.Cl
• Canonical SMILES: CC(C(C)C)NCc1ccccc1.Cl
• InChI: InChI=1S/C12H19N.ClH/c1-10(2)11(3)13-9-12-7-5-4-6-8-12;/h4-8,10-11,13H,9H2,1-3H3;1H
• InChIKey: SJMBHPWYOWFYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(3-methylbutan-2-yl)amine hydrochloride
• IUPAC Traditional name: benzyl(3-methylbutan-2-yl)amine hydrochloride
• Synonyms: N-Benzyl-3-methylbutan-2-amine hydrochloride

Database IDs

• CAS Number: 110871-35-7
• MDL Number: MFCD13186310
• PubChem SID: 162059954
• PubChem CID: 54758987

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.033149242
• LogD (pH = 7.4): 0.55807143
• Log P: 3.192473
• Molar Refractivity: 57.469 cm^3
• Polarizability: 22.984793 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false