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

• ChemBase ID: 249526
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: C(c1ccc(cc1)CC)(N)C(C)C
• Canonical SMILES: CCc1ccc(cc1)C(C(C)C)N
• InChI: InChI=1S/C12H19N/c1-4-10-5-7-11(8-6-10)12(13)9(2)3/h5-9,12H,4,13H2,1-3H3
• InChIKey: AZZNVHCGSSIBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655877
• PubChem SID: 164305436
• PubChem CID: 4962454

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3481889
• LogD (pH = 7.4): 1.0069137
• Log P: 3.3610744
• Molar Refractivity: 57.588 cm^3
• Polarizability: 22.90097 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): 3.359

Product Information

• Purity: 95%