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

• ChemBase ID: 55567
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: c1(CNC(C)C)c(C)cccc1.Cl
• Canonical SMILES: CC(NCc1ccccc1C)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-9(2)12-8-11-7-5-4-6-10(11)3;/h4-7,9,12H,8H2,1-3H3;1H
• InChIKey: AKGSJWCHOWZLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91338-98-6
• MDL Number: MFCD08707292
• PubChem SID: 162060330
• PubChem CID: 17156266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.394675
• LogD (pH = 7.4): 0.38647896
• Log P: 2.818399
• Molar Refractivity: 53.5146 cm^3
• Polarizability: 21.055687 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