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

• ChemBase ID: 307091
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1cn(cc1)CC(N)CC
• Canonical SMILES: CCC(Cn1cncc1)N
• InChI: InChI=1S/C7H13N3/c1-2-7(8)5-10-4-3-9-6-10/h3-4,6-7H,2,5,8H2,1H3
• InChIKey: RFXAODSVTNXOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 844882-20-8
• MDL Number: MFCD05856880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.327488
• LogD (pH = 7.4): -2.2828887
• Log P: 0.22056547
• Molar Refractivity: 40.8021 cm^3
• Polarizability: 15.952444 Å^3
• Polar Surface Area: 43.84 Å^2