[(3-methylphenyl)methyl](propan-2-yl)amine hydrochloride

• ChemBase ID: 55568
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: N(Cc1cc(ccc1)C)C(C)C.Cl
• Canonical SMILES: CC(NCc1cccc(c1)C)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-9(2)12-8-11-6-4-5-10(3)7-11;/h4-7,9,12H,8H2,1-3H3;1H
• InChIKey: KAOGVFMHKDOWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylphenyl)methyl](propan-2-yl)amine hydrochloride
• IUPAC Traditional name: isopropyl[(3-methylphenyl)methyl]amine hydrochloride
• Synonyms: N-(3-Methylbenzyl)propan-2-amine hydrochloride

Database IDs

• CAS Number: 915922-51-9
• MDL Number: MFCD11841303
• PubChem SID: 162060331
• PubChem CID: 45595818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.39427772
• LogD (pH = 7.4): 0.39164114
• Log P: 2.818399
• Molar Refractivity: 53.5146 cm^3
• Polarizability: 21.05545 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false