1-(2,4-dimethylphenyl)-2-(1H-imidazol-1-yl)ethan-1-amine

• ChemBase ID: 241719
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(cncc1)CC(c1c(cc(cc1)C)C)N
• Canonical SMILES: Cc1ccc(c(c1)C)C(Cn1cncc1)N
• InChI: InChI=1S/C13H17N3/c1-10-3-4-12(11(2)7-10)13(14)8-16-6-5-15-9-16/h3-7,9,13H,8,14H2,1-2H3
• InChIKey: VUMKZWMTVQZXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenyl)-2-(1H-imidazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2,4-dimethylphenyl)-2-(imidazol-1-yl)ethanamine
• Synonyms: 1-(2,4-dimethylphenyl)-2-(1H-imidazol-1-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD09734859
• PubChem SID: 164297629
• PubChem CID: 16788090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3784915
• LogD (pH = 7.4): 0.28162554
• Log P: 2.092551
• Molar Refractivity: 66.2245 cm^3
• Polarizability: 25.40975 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%