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

• ChemBase ID: 101860
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: C(c1ccc(cc1)CNC)(C)(C)C
• Canonical SMILES: CNCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H19N/c1-12(2,3)11-7-5-10(6-8-11)9-13-4/h5-8,13H,9H2,1-4H3
• InChIKey: ZSHCHOYJMLEAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-tert-butylphenyl)methyl](methyl)amine
• IUPAC Traditional name: [(4-tert-butylphenyl)methyl](methyl)amine
• Synonyms: N-(4-tert-butylbenzyl)-N-methylamine

Database IDs

• CAS Number: 65542-26-9
• MDL Number: MFCD04623044
• PubChem SID: 162088552
• PubChem CID: 2396874

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.12161427
• LogD (pH = 7.4): 0.8068411
• Log P: 3.0766509
• Molar Refractivity: 57.9719 cm^3
• Polarizability: 22.899721 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.336

Product Information

• Purity: 95%; 97%