2-(4-ethylphenyl)-2-methylpropan-1-amine

• ChemBase ID: 235506
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: C(c1ccc(cc1)CC)(CN)(C)C
• Canonical SMILES: NCC(c1ccc(cc1)CC)(C)C
• InChI: InChI=1S/C12H19N/c1-4-10-5-7-11(8-6-10)12(2,3)9-13/h5-8H,4,9,13H2,1-3H3
• InChIKey: XLIQTNAGWIWKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16301795
• PubChem SID: 164291416
• PubChem CID: 67605453

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.09908001
• LogD (pH = 7.4): 1.0247605
• Log P: 3.0886393
• Molar Refractivity: 57.7983 cm^3
• Polarizability: 22.820433 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%