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

• ChemBase ID: 261957
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1cn(cc1)CCCCN
• Canonical SMILES: NCCCCn1cncc1
• InChI: InChI=1S/C7H13N3/c8-3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-3,5,8H2
• InChIKey: JVZPYJSJSQIEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03093043
• PubChem SID: 164317867
• PubChem CID: 4379480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6980364
• LogD (pH = 7.4): -2.813036
• Log P: -0.14120954
• Molar Refractivity: 41.3693 cm^3
• Polarizability: 15.952552 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.313

Product Information

• Purity: 95%