2-[(4-aminocyclohexyl)oxy]benzonitrile hydrochloride

• ChemBase ID: 273374
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N#Cc1c(OC2CCC(N)CC2)cccc1.Cl
• Canonical SMILES: N#Cc1ccccc1OC1CCC(CC1)N.Cl
• InChI: InChI=1S/C13H16N2O.ClH/c14-9-10-3-1-2-4-13(10)16-12-7-5-11(15)6-8-12;/h1-4,11-12H,5-8,15H2;1H
• InChIKey: GKAPKNJIIFYMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminocyclohexyl)oxy]benzonitrile hydrochloride
• IUPAC Traditional name: 2-[(4-aminocyclohexyl)oxy]benzonitrile hydrochloride
• Synonyms: 2-[(4-aminocyclohexyl)oxy]benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD18483331
• PubChem SID: 164329284
• PubChem CID: 54592821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0505431
• LogD (pH = 7.4): -0.763058
• Log P: 1.9773409
• Molar Refractivity: 62.584 cm^3
• Polarizability: 24.687002 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.863

Product Information

• Purity: 95%