1-(4-tert-butylphenyl)-2-methylpropan-1-amine

• ChemBase ID: 250021
• Molecular Formular: C14H23N
• Molecular Mass: 205.33912
• Monoisotopic Mass: 205.18304974
• SMILES: C(c1ccc(C(N)C(C)C)cc1)(C)(C)C
• Canonical SMILES: CC(C(c1ccc(cc1)C(C)(C)C)N)C
• InChI: InChI=1S/C14H23N/c1-10(2)13(15)11-6-8-12(9-7-11)14(3,4)5/h6-10,13H,15H2,1-5H3
• InChIKey: XESRPNFEVXAAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-2-methylpropan-1-amine
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-2-methylpropan-1-amine
• Synonyms: 1-(4-tert-butylphenyl)-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD07339048
• PubChem SID: 164305931
• PubChem CID: 4962873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.93567514
• LogD (pH = 7.4): 1.6011926
• Log P: 3.9481409
• Molar Refractivity: 66.6117 cm^3
• Polarizability: 26.593172 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.157

Product Information

• Purity: 95%