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

• ChemBase ID: 249527
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: C(c1ccc(cc1)C(C)C)(N)C(C)C
• Canonical SMILES: NC(c1ccc(cc1)C(C)C)C(C)C
• InChI: InChI=1S/C13H21N/c1-9(2)11-5-7-12(8-6-11)13(14)10(3)4/h5-10,13H,14H2,1-4H3
• InChIKey: QRCHQGBLIXDUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655878
• PubChem SID: 164305437
• PubChem CID: 4962455

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.635418
• LogD (pH = 7.4): 1.2975531
• Log P: 3.6480937
• Molar Refractivity: 62.1366 cm^3
• Polarizability: 24.747063 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): 3.758

Product Information

• Purity: 95%