1-(1H-imidazol-4-yl)propan-2-amine

• ChemBase ID: 125719
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: CC(N)Cc1c[nH]cn1
• Canonical SMILES: CC(Cc1c[nH]cn1)N
• InChI: InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)
• InChIKey: XNQIOISZPFVUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-yl)propan-2-amine
• IUPAC Systematic name: 1-(1H-Imidazol-4-yl)propan-2-amine
• IUPAC Traditional name: α-methylhistamine
• Synonyms: Alpha-Methylhistamine

Database IDs

• CAS Number: 6986-90-9
• PubChem SID: 162220069
• PubChem CID: 3615
• CHEBI ID: 295965
• CHEMBL: 116655
• Chemspider ID: 3489
• IUPHAR ligand ID: 1239
• MeSH Name: Alpha-methylhistamine
• Wikipedia Title: Alpha-Methylhistamine

CALCULATED PROPERTIES

• Acid pKa: 14.423421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.923475
• LogD (pH = 7.4): -2.6216805
• Log P: -0.2843961
• Molar Refractivity: 36.0822 cm^3
• Polarizability: 14.113712 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.346