butyl[(4-tert-butylphenyl)methyl]amine

• ChemBase ID: 29043
• Molecular Formular: C15H25N
• Molecular Mass: 219.3657
• Monoisotopic Mass: 219.19869981
• SMILES: C(c1ccc(cc1)CNCCCC)(C)(C)C
• Canonical SMILES: CCCCNCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H25N/c1-5-6-11-16-12-13-7-9-14(10-8-13)15(2,3)4/h7-10,16H,5-6,11-12H2,1-4H3
• InChIKey: QSTYEWGTFDFIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[(4-tert-butylphenyl)methyl]amine
• IUPAC Traditional name: butyl[(4-tert-butylphenyl)methyl]amine
• Synonyms: N-[4-(tert-Butyl)benzyl]-1-butanamine

Database IDs

• MDL Number: MFCD10687685
• PubChem SID: 160992350
• PubChem CID: 22159590

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1846138
• LogD (pH = 7.4): 1.9296451
• Log P: 4.40055
• Molar Refractivity: 71.8455 cm^3
• Polarizability: 28.440683 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false