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

• ChemBase ID: 30559
• Molecular Formular: C7H14ClN3
• Molecular Mass: 175.65916
• Monoisotopic Mass: 175.08762514
• SMILES: n1cn(cc1)CCCCN.Cl
• Canonical SMILES: NCCCCn1cncc1.Cl
• InChI: InChI=1S/C7H13N3.ClH/c8-3-1-2-5-10-6-4-9-7-10;/h4,6-7H,1-3,5,8H2;1H
• InChIKey: MCKIQXNKLSOCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506474
• PubChem SID: 160993866
• PubChem CID: 46736420

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false