3-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}aniline

• ChemBase ID: 259368
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(c(ncc1)C(C)C)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C13H17N3/c1-10(2)13-15-6-7-16(13)9-11-4-3-5-12(14)8-11/h3-8,10H,9,14H2,1-2H3
• InChIKey: UYMHKRACCGCPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}aniline
• IUPAC Traditional name: 3-[(2-isopropylimidazol-1-yl)methyl]aniline
• Synonyms: 3-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}aniline; 3-[(2-isopropyl-1H-imidazol-1-yl)methyl]aniline

Database IDs

• CAS Number: 1021062-16-7
• MDL Number: MFCD11149306
• PubChem SID: 164315278
• PubChem CID: 42951959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3449796
• LogD (pH = 7.4): 2.192368
• Log P: 2.340586
• Molar Refractivity: 66.8646 cm^3
• Polarizability: 25.09444 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.725

Product Information

• Purity: 95%