(cyclohexylmethyl)[3-(1H-imidazol-1-yl)propyl]amine dihydrochloride

• ChemBase ID: 124094
• Molecular Formular: C13H25Cl2N3
• Molecular Mass: 294.2637
• Monoisotopic Mass: 293.14255318
• SMILES: n1cn(cc1)CCCNCC1CCCCC1.Cl.Cl
• Canonical SMILES: C(CCn1cncc1)NCC1CCCCC1.Cl.Cl
• InChI: InChI=1S/C13H23N3.2ClH/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16;;/h8,10,12-14H,1-7,9,11H2;2*1H
• InChIKey: MJPUJXQIAAOZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohexylmethyl)[3-(1H-imidazol-1-yl)propyl]amine dihydrochloride
• IUPAC Traditional name: (cyclohexylmethyl)[3-(imidazol-1-yl)propyl]amine dihydrochloride
• Synonyms: N-(cyclohexylmethyl)-3-(1H-imidazol-1-yl)propan-1-amine dihydrochloride

Database IDs

• PubChem SID: 162218447
• PubChem CID: 45596563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8825471
• LogD (pH = 7.4): -1.1828965
• Log P: 1.8882915
• Molar Refractivity: 67.2443 cm^3
• Polarizability: 26.284159 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl