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

• ChemBase ID: 239121
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(n(ccn1)CCCC)c1cc(N)ccc1
• Canonical SMILES: CCCCn1ccnc1c1cccc(c1)N
• InChI: InChI=1S/C13H17N3/c1-2-3-8-16-9-7-15-13(16)11-5-4-6-12(14)10-11/h4-7,9-10H,2-3,8,14H2,1H3
• InChIKey: LRHJJGOYWNDWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12156521
• PubChem SID: 164295031
• PubChem CID: 60813678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0033422
• LogD (pH = 7.4): 2.5773199
• Log P: 2.598195
• Molar Refractivity: 77.5851 cm^3
• Polarizability: 25.864897 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%