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

• ChemBase ID: 245546
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: c1(ccc(CC(N)C)cc1)C(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(C)C)N
• InChI: InChI=1S/C12H19N/c1-9(2)12-6-4-11(5-7-12)8-10(3)13/h4-7,9-10H,8,13H2,1-3H3
• InChIKey: CORKPPLFQPYRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08452703
• PubChem SID: 164301456
• PubChem CID: 10035153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.029713335
• LogD (pH = 7.4): 0.5621302
• Log P: 3.0492597
• Molar Refractivity: 57.896 cm^3
• Polarizability: 22.821125 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.169

Product Information

• Purity: 95%