4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}aniline

• ChemBase ID: 30828
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(c(ncc1)C(C)C)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C13H17N3/c1-10(2)13-15-7-8-16(13)9-11-3-5-12(14)6-4-11/h3-8,10H,9,14H2,1-2H3
• InChIKey: UYBAXMHGHXDYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}aniline
• IUPAC Traditional name: 4-[(2-isopropylimidazol-1-yl)methyl]aniline
• Synonyms: 4-[(2-isopropyl-1H-imidazol-1-yl)methyl]aniline; 4-(2-Isopropyl-imidazol-1-ylmethyl)-phenylamine

Database IDs

• CAS Number: 893766-33-1
• MDL Number: MFCD07658197
• PubChem SID: 160994135
• PubChem CID: 5305427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3132697
• LogD (pH = 7.4): 2.1919208
• Log P: 2.340586
• Molar Refractivity: 66.8646 cm^3
• Polarizability: 25.093603 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false