(cyclohex-3-en-1-ylmethyl)[3-(1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 13387
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: C1=CCCC(C1)CNCCCn1ccnc1
• Canonical SMILES: C(CCn1cncc1)NCC1CCC=CC1
• InChI: InChI=1S/C13H21N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-2,8,10,12-14H,3-7,9,11H2
• InChIKey: PNJMXWRDRVOQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohex-3-en-1-ylmethyl)[3-(1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: (cyclohex-3-en-1-ylmethyl)[3-(imidazol-1-yl)propyl]amine
• Synonyms: Cyclohex-3-enylmethyl-(3-imidazol-1-yl-propyl)-amine

Database IDs

• MDL Number: MFCD03724740
• PubChem SID: 160976694
• PubChem CID: 3152363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2447288
• LogD (pH = 7.4): -1.556986
• Log P: 1.5263698
• Molar Refractivity: 68.3609 cm^3
• Polarizability: 26.04702 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false