3-(1-propyl-1H-imidazol-2-yl)aniline

• ChemBase ID: 238745
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(n(ccn1)CCC)c1cc(N)ccc1
• Canonical SMILES: CCCn1ccnc1c1cccc(c1)N
• InChI: InChI=1S/C12H15N3/c1-2-7-15-8-6-14-12(15)10-4-3-5-11(13)9-10/h3-6,8-9H,2,7,13H2,1H3
• InChIKey: BHTVWAQWMJILRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-propyl-1H-imidazol-2-yl)aniline
• IUPAC Traditional name: 3-(1-propylimidazol-2-yl)aniline
• Synonyms: 3-(1-propyl-1H-imidazol-2-yl)aniline

Database IDs

• MDL Number: MFCD12156523
• PubChem SID: 164294655
• PubChem CID: 60814007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5589131
• LogD (pH = 7.4): 2.1327507
• Log P: 2.1536264
• Molar Refractivity: 72.9841 cm^3
• Polarizability: 24.018448 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%