1-[4-(2-methylpropyl)phenyl]ethan-1-amine

• ChemBase ID: 233184
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: c1(ccc(cc1)CC(C)C)C(N)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(N)C)C
• InChI: InChI=1S/C12H19N/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9-10H,8,13H2,1-3H3
• InChIKey: OLAOEFIPECGPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylpropyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(2-methylpropyl)phenyl]ethanamine
• Synonyms: 1-(4-isobutylphenyl)ethanamine

Database IDs

• CAS Number: 164579-51-5
• MDL Number: MFCD05215266
• PubChem SID: 164289094
• PubChem CID: 156469

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19679376
• LogD (pH = 7.4): 0.9231213
• Log P: 3.205167
• Molar Refractivity: 57.742 cm^3
• Polarizability: 22.900694 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 168°C
• Hydrophobicity(logP): 3.359

Product Information

• Purity: 95%