2-[4-(propan-2-yl)phenyl]ethan-1-amine

• ChemBase ID: 236385
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1(ccc(cc1)CCN)C(C)C
• Canonical SMILES: NCCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C11H17N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9H,7-8,12H2,1-2H3
• InChIKey: ZBLQKSNIFYXZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-(4-isopropylphenyl)ethanamine
• Synonyms: 2-(4-isopropylphenyl)ethanamine

Database IDs

• CAS Number: 84558-03-2
• MDL Number: MFCD06212662
• PubChem SID: 164292295
• PubChem CID: 410082

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3780356
• LogD (pH = 7.4): 0.31454802
• Log P: 2.6326847
• Molar Refractivity: 53.4772 cm^3
• Polarizability: 20.974298 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.86

Product Information

• Purity: 95%