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

• ChemBase ID: 21499
• Molecular Formular: C12H20ClN
• Molecular Mass: 213.7469
• Monoisotopic Mass: 213.12842733
• SMILES: c1(CNC(CC)C)c(C)cccc1.Cl
• Canonical SMILES: CCC(NCc1ccccc1C)C.Cl
• InChI: InChI=1S/C12H19N.ClH/c1-4-11(3)13-9-12-8-6-5-7-10(12)2;/h5-8,11,13H,4,9H2,1-3H3;1H
• InChIKey: JLTQCXZFAWKXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(2-methylphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: [(2-methylphenyl)methyl](sec-butyl)amine hydrochloride
• Synonyms: N-(2-Methylbenzyl)-2-butanamine hydrochloride

Database IDs

• MDL Number: MFCD07110300
• PubChem SID: 160984806
• PubChem CID: 16641294

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.119639866
• LogD (pH = 7.4): 0.78704095
• Log P: 3.3409214
• Molar Refractivity: 58.0386 cm^3
• Polarizability: 22.902653 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