4-(1H-imidazol-1-yl)-3-methylaniline

• ChemBase ID: 269905
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(c2c(cc(cc2)N)C)cncc1
• Canonical SMILES: Nc1ccc(c(c1)C)n1cncc1
• InChI: InChI=1S/C10H11N3/c1-8-6-9(11)2-3-10(8)13-5-4-12-7-13/h2-7H,11H2,1H3
• InChIKey: IDERBIIMSOEWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-3-methylaniline
• IUPAC Traditional name: 4-(imidazol-1-yl)-3-methylaniline
• Synonyms: 4-(1H-imidazol-1-yl)-3-methylaniline

Database IDs

• MDL Number: MFCD11106415
• PubChem SID: 164325815
• PubChem CID: 10012394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.020340523
• LogD (pH = 7.4): 0.902069
• Log P: 0.9449
• Molar Refractivity: 63.748 cm^3
• Polarizability: 20.331331 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%