3-(2-ethyl-1H-imidazol-1-yl)propan-1-amine

• ChemBase ID: 18808
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1(c(ncc1)CC)CCCN
• Canonical SMILES: NCCCn1ccnc1CC
• InChI: InChI=1S/C8H15N3/c1-2-8-10-5-7-11(8)6-3-4-9/h5,7H,2-4,6,9H2,1H3
• InChIKey: QWBQWONZMPWCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)propan-1-amine
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)propan-1-amine; 3-(2-Ethyl-imidazol-1-yl)-propylamine

Database IDs

• CAS Number: 2258-24-4
• MDL Number: MFCD08144085
• PubChem SID: 160982115
• PubChem CID: 6484134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8553326
• LogD (pH = 7.4): -2.6989136
• Log P: 0.16502836
• Molar Refractivity: 45.7923 cm^3
• Polarizability: 17.717066 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