(butan-2-yl)[(4-ethylphenyl)methyl]amine

• ChemBase ID: 312546
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: N(Cc1ccc(cc1)CC)C(CC)C
• Canonical SMILES: CCC(NCc1ccc(cc1)CC)C
• InChI: InChI=1S/C13H21N/c1-4-11(3)14-10-13-8-6-12(5-2)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3
• InChIKey: WDOYVFQXHDQETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(4-ethylphenyl)methyl]amine
• IUPAC Traditional name: [(4-ethylphenyl)methyl](sec-butyl)amine
• Synonyms: N-(4-ethylbenzyl)-2-butanamine

Database IDs

• CAS Number: 869942-54-1
• MDL Number: MFCD04604585

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5646238
• LogD (pH = 7.4): 1.2386192
• Log P: 3.78549
• Molar Refractivity: 62.6396 cm^3
• Polarizability: 24.748466 Å^3
• Polar Surface Area: 12.03 Å^2