2,6-dimethyl-N-propylaniline

• ChemBase ID: 35606
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1(c(cccc1C)C)NCCC
• Canonical SMILES: CCCNc1c(C)cccc1C
• InChI: InChI=1S/C11H17N/c1-4-8-12-11-9(2)6-5-7-10(11)3/h5-7,12H,4,8H2,1-3H3
• InChIKey: JTYPATHQWVWUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-propylaniline
• IUPAC Traditional name: 2,6-dimethyl-N-propylaniline
• Synonyms: N-(2,6-Dimethylphenyl)-N-propylamine

Database IDs

• MDL Number: MFCD11934508
• PubChem SID: 160998913
• PubChem CID: 5250999

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2573938
• LogD (pH = 7.4): 3.3508644
• Log P: 3.3521972
• Molar Refractivity: 55.6068 cm^3
• Polarizability: 20.569069 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