4-(2-methyl-1H-imidazol-1-yl)aniline

• ChemBase ID: 16963
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(c(ncc1)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C10H11N3/c1-8-12-6-7-13(8)10-4-2-9(11)3-5-10/h2-7H,11H2,1H3
• InChIKey: IEZCMVRWKNEHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)aniline
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)aniline; 4-(2-Methylimidazol-1-yl)phenylamine; 4-(2-methyl-1h-imidazol-1-yl)phenylamine; 4-(2-Methyl-imidazol-1-yl)-phenylamine; 4-(2-Methyl-1H-imidazol-1-yl)aniline 97%

Database IDs

• CAS Number: 74852-81-6
• MDL Number: MFCD06797788
• PubChem SID: 160980270
• PubChem CID: 3157478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13071701
• LogD (pH = 7.4): 0.8929541
• Log P: 1.030549
• Molar Refractivity: 63.1475 cm^3
• Polarizability: 20.331722 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111.5-113°C
• Partition Coefficient: 1.346

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%