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

• ChemBase ID: 13171
• Molecular Formular: C18H23N
• Molecular Mass: 253.38192
• Monoisotopic Mass: 253.18304974
• SMILES: c1cccc(c1)CNCc1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)CNCc1ccccc1)(C)C
• InChI: InChI=1S/C18H23N/c1-18(2,3)17-11-9-16(10-12-17)14-19-13-15-7-5-4-6-8-15/h4-12,19H,13-14H2,1-3H3
• InChIKey: FCIIZCYQKNQHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(4-tert-butylphenyl)methyl]amine
• IUPAC Traditional name: benzyl[(4-tert-butylphenyl)methyl]amine
• Synonyms: Benzyl-(4-tert-butyl-benzyl)-amine

Database IDs

• MDL Number: MFCD01445315
• PubChem SID: 160976478
• PubChem CID: 3150648

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.705447
• LogD (pH = 7.4): 3.06784
• Log P: 4.801124
• Molar Refractivity: 82.5845 cm^3
• Polarizability: 32.543854 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