benzyl(pentan-2-yl)amine hydrochloride

• ChemBase ID: 55189
• Molecular Formular: C12H20ClN
• Molecular Mass: 213.7469
• Monoisotopic Mass: 213.12842733
• SMILES: c1cccc(c1)CNC(CCC)C.Cl
• Canonical SMILES: CCCC(NCc1ccccc1)C.Cl
• InChI: InChI=1S/C12H19N.ClH/c1-3-7-11(2)13-10-12-8-5-4-6-9-12;/h4-6,8-9,11,13H,3,7,10H2,1-2H3;1H
• InChIKey: QKFHSDGHQDZZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(pentan-2-yl)amine hydrochloride
• IUPAC Traditional name: benzyl(pentan-2-yl)amine hydrochloride
• Synonyms: N-Benzylpentan-2-amine hydrochloride

Database IDs

• CAS Number: 61806-76-6
• MDL Number: MFCD13186313
• PubChem SID: 162059952
• PubChem CID: 54758988

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.052418582
• LogD (pH = 7.4): 0.74513215
• Log P: 3.2720687
• Molar Refractivity: 57.5984 cm^3
• Polarizability: 22.984793 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false