2-(2,5-dimethylphenyl)propan-1-amine

• ChemBase ID: 249498
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1(c(ccc(c1)C)C)C(CN)C
• Canonical SMILES: NCC(c1cc(C)ccc1C)C
• InChI: InChI=1S/C11H17N/c1-8-4-5-9(2)11(6-8)10(3)7-12/h4-6,10H,7,12H2,1-3H3
• InChIKey: MXMUUCHDVKEPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)propan-1-amine
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)propan-1-amine
• Synonyms: 2-(2,5-dimethylphenyl)propan-1-amine

Database IDs

• MDL Number: MFCD06655854
• PubChem SID: 164305408
• PubChem CID: 4962431

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.23187424
• LogD (pH = 7.4): 0.45091623
• Log P: 2.779491
• Molar Refractivity: 53.8404 cm^3
• Polarizability: 20.892992 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%