4-(2-methyl-1H-imidazol-1-yl)butan-1-amine

• ChemBase ID: 279104
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1(c(ncc1)C)CCCCN
• Canonical SMILES: NCCCCn1ccnc1C
• InChI: InChI=1S/C8H15N3/c1-8-10-5-7-11(8)6-3-2-4-9/h5,7H,2-4,6,9H2,1H3
• InChIKey: HOIAWOKJIFZUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)butan-1-amine
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)butan-1-amine
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)butan-1-amine

Database IDs

• MDL Number: MFCD06803454
• PubChem SID: 164335014
• PubChem CID: 4379476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.055018
• LogD (pH = 7.4): -2.866363
• Log P: -0.018144809
• Molar Refractivity: 45.81 cm^3
• Polarizability: 17.71751 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.044

Product Information

• Purity: 95%