2-(4-tert-butyl-2,6-dimethylphenyl)ethan-1-amine

• ChemBase ID: 244909
• Molecular Formular: C14H23N
• Molecular Mass: 205.33912
• Monoisotopic Mass: 205.18304974
• SMILES: c1(cc(c(c(c1)C)CCN)C)C(C)(C)C
• Canonical SMILES: NCCc1c(C)cc(cc1C)C(C)(C)C
• InChI: InChI=1S/C14H23N/c1-10-8-12(14(3,4)5)9-11(2)13(10)6-7-15/h8-9H,6-7,15H2,1-5H3
• InChIKey: LTMDLAXVPFVGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butyl-2,6-dimethylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-tert-butyl-2,6-dimethylphenyl)ethanamine
• Synonyms: 2-(4-tert-butyl-2,6-dimethylphenyl)ethanamine

Database IDs

• CAS Number: 93720-89-9
• MDL Number: MFCD06384305
• PubChem SID: 164300819
• PubChem CID: 2574642

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.94766617
• LogD (pH = 7.4): 1.6220243
• Log P: 3.9595745
• Molar Refractivity: 68.0347 cm^3
• Polarizability: 26.350407 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.157

Product Information

• Purity: 95%