[(4-ethylphenyl)methyl](2-methylpropyl)amine

• ChemBase ID: 312628
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: N(Cc1ccc(cc1)CC)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)CNCC(C)C
• InChI: InChI=1S/C13H21N/c1-4-12-5-7-13(8-6-12)10-14-9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
• InChIKey: CRVLROUGAOPIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethylphenyl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: [(4-ethylphenyl)methyl](2-methylpropyl)amine
• Synonyms: (4-ethylbenzyl)isobutylamine

Database IDs

• CAS Number: 869942-55-2
• MDL Number: MFCD04526549

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.51033384
• LogD (pH = 7.4): 1.139624
• Log P: 3.733888
• Molar Refractivity: 62.6924 cm^3
• Polarizability: 24.748466 Å^3
• Polar Surface Area: 12.03 Å^2