butyl[(4-methylphenyl)methyl]amine hydrochloride

• ChemBase ID: 21505
• Molecular Formular: C12H20ClN
• Molecular Mass: 213.7469
• Monoisotopic Mass: 213.12842733
• SMILES: N(Cc1ccc(cc1)C)CCCC.Cl
• Canonical SMILES: CCCCNCc1ccc(cc1)C.Cl
• InChI: InChI=1S/C12H19N.ClH/c1-3-4-9-13-10-12-7-5-11(2)6-8-12;/h5-8,13H,3-4,9-10H2,1-2H3;1H
• InChIKey: TWWCAOMPSZBIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[(4-methylphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: P-methylbenzyl-butylamine hydrochloride
• Synonyms: N-(4-Methylbenzyl)-1-butanamine hydrochloride

Database IDs

• MDL Number: MFCD07105374
• PubChem SID: 160984812
• PubChem CID: 12285053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.15157175
• LogD (pH = 7.4): 0.87757134
• Log P: 3.368915
• Molar Refractivity: 58.2208 cm^3
• Polarizability: 22.90238 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