2-(2-ethyl-1H-imidazol-1-yl)ethan-1-amine

• ChemBase ID: 60337
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(c(ncc1)CC)CCN
• Canonical SMILES: NCCn1ccnc1CC
• InChI: InChI=1S/C7H13N3/c1-2-7-9-4-6-10(7)5-3-8/h4,6H,2-3,5,8H2,1H3
• InChIKey: BOANVMYDGKUJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)ethanamine
• Synonyms: 2-(2-ethyl-1H-imidazol-1-yl)ethanamine; [2-(2-Ethyl-1H-imidazol-1-yl)ethyl]amine

Database IDs

• CAS Number: 113741-02-9
• MDL Number: MFCD14586480
• PubChem SID: 162026078
• PubChem CID: 22594112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8904526
• LogD (pH = 7.4): -2.3038063
• Log P: 0.105068624
• Molar Refractivity: 40.9269 cm^3
• Polarizability: 15.87393 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false