4-[(4-hydroxycyclohexyl)amino]-3-methylbenzonitrile

• ChemBase ID: 243778
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: N#Cc1cc(c(NC2CCC(CC2)O)cc1)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)NC1CCC(CC1)O
• InChI: InChI=1S/C14H18N2O/c1-10-8-11(9-15)2-7-14(10)16-12-3-5-13(17)6-4-12/h2,7-8,12-13,16-17H,3-6H2,1H3
• InChIKey: CWHPAUPUTFBDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxycyclohexyl)amino]-3-methylbenzonitrile
• IUPAC Traditional name: 4-[(4-hydroxycyclohexyl)amino]-3-methylbenzonitrile
• Synonyms: 4-[(4-hydroxycyclohexyl)amino]-3-methylbenzonitrile

Database IDs

• MDL Number: MFCD12872523
• PubChem SID: 164299688
• PubChem CID: 60929293

CALCULATED PROPERTIES

• Acid pKa: 15.256573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2273765
• LogD (pH = 7.4): 2.2280846
• Log P: 2.2280936
• Molar Refractivity: 69.6983 cm^3
• Polarizability: 26.001387 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.219

Product Information

• Purity: 95%