2-methyl-1-(4-propylphenyl)propan-1-amine

• ChemBase ID: 249875
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: C(c1ccc(cc1)CCC)(N)C(C)C
• Canonical SMILES: CCCc1ccc(cc1)C(C(C)C)N
• InChI: InChI=1S/C13H21N/c1-4-5-11-6-8-12(9-7-11)13(14)10(2)3/h6-10,13H,4-5,14H2,1-3H3
• InChIKey: DRTBCQLCEWEVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(4-propylphenyl)propan-1-amine
• IUPAC Traditional name: 2-methyl-1-(4-propylphenyl)propan-1-amine
• Synonyms: 2-methyl-1-(4-propylphenyl)propan-1-amine

Database IDs

• MDL Number: MFCD07325337
• PubChem SID: 164305785
• PubChem CID: 4962762

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.79281366
• LogD (pH = 7.4): 1.4524524
• Log P: 3.8056433
• Molar Refractivity: 62.189 cm^3
• Polarizability: 24.74777 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.888

Product Information

• Purity: 95%