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

• ChemBase ID: 257352
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: C(c1ccc(cc1)CCN)(C)(C)C
• Canonical SMILES: NCCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H19N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8-9,13H2,1-3H3
• InChIKey: WKCZSFRAGKIIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-tert-butylphenyl)ethanamine
• Synonyms: 2-(4-tert-butylphenyl)ethanamine; 2-(4-(tert-Butyl)phenyl)ethanamine

Database IDs

• CAS Number: 91552-82-8
• MDL Number: MFCD00082596
• PubChem SID: 164313262
• PubChem CID: 2735689

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.07788202
• LogD (pH = 7.4): 0.6162953
• Log P: 2.9327316
• Molar Refractivity: 57.9523 cm^3
• Polarizability: 22.820438 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.259

Product Information

• Purity: 95%; 95+%; 97%