3-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-amine

• ChemBase ID: 18634
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(n(ccn1)CCCN)C(C)C
• Canonical SMILES: NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C9H17N3/c1-8(2)9-11-5-7-12(9)6-3-4-10/h5,7-8H,3-4,6,10H2,1-2H3
• InChIKey: BRPFJVKASKRWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-amine
• IUPAC Traditional name: 3-(2-isopropylimidazol-1-yl)propan-1-amine
• Synonyms: 3-(2-isopropyl-1H-imidazol-1-yl)propan-1-amine; 3-(2-Isopropyl-imidazol-1-yl)-propylamine

Database IDs

• CAS Number: 733756-66-6
• MDL Number: MFCD08144086
• PubChem SID: 160981941
• PubChem CID: 6484135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.289345
• LogD (pH = 7.4): -2.1160777
• Log P: 0.70801467
• Molar Refractivity: 50.3668 cm^3
• Polarizability: 19.560371 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