2-(3-tert-butylphenyl)ethan-1-amine

• ChemBase ID: 248833
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: c1(C(C)(C)C)cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C12H19N/c1-12(2,3)11-6-4-5-10(9-11)7-8-13/h4-6,9H,7-8,13H2,1-3H3
• InChIKey: XLZCRVKMGMIMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-tert-butylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-tert-butylphenyl)ethanamine
• Synonyms: 2-(3-tert-butylphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD09924666
• PubChem SID: 164304743
• PubChem CID: 22379512

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.077172525
• LogD (pH = 7.4): 0.6274671
• Log P: 2.9327316
• Molar Refractivity: 57.9523 cm^3
• Polarizability: 22.820734 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%