2-(1H-imidazol-1-yl)propan-1-amine

• ChemBase ID: 307357
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1(cncc1)C(CN)C
• Canonical SMILES: NCC(n1cncc1)C
• InChI: InChI=1S/C6H11N3/c1-6(4-7)9-3-2-8-5-9/h2-3,5-6H,4,7H2,1H3
• InChIKey: AQOYMXGHHZSHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)propan-1-amine
• IUPAC Traditional name: 2-(imidazol-1-yl)propan-1-amine
• Synonyms: 2-(1H-imidazol-1-yl)-1-propanamine

Database IDs

• CAS Number: 900717-84-2
• MDL Number: MFCD06446928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8356051
• LogD (pH = 7.4): -2.6124566
• Log P: -0.30195692
• Molar Refractivity: 36.2781 cm^3
• Polarizability: 14.109665 Å^3
• Polar Surface Area: 43.84 Å^2