4-[(4-methylcyclohexyl)amino]cyclohexan-1-ol

• ChemBase ID: 283013
• Molecular Formular: C13H25NO
• Molecular Mass: 211.3437
• Monoisotopic Mass: 211.19361443
• SMILES: N(C1CCC(CC1)C)C1CCC(CC1)O
• Canonical SMILES: CC1CCC(CC1)NC1CCC(CC1)O
• InChI: InChI=1S/C13H25NO/c1-10-2-4-11(5-3-10)14-12-6-8-13(15)9-7-12/h10-15H,2-9H2,1H3
• InChIKey: MTMTYFVAPKIEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylcyclohexyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: 4-[(4-methylcyclohexyl)amino]cyclohexan-1-ol
• Synonyms: 4-[(4-methylcyclohexyl)amino]cyclohexan-1-ol

Database IDs

• MDL Number: MFCD06620006
• PubChem SID: 180668544
• PubChem CID: 24131540

CALCULATED PROPERTIES

• Acid pKa: 15.256621
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9323324
• LogD (pH = 7.4): -0.7096791
• Log P: 2.3059633
• Molar Refractivity: 62.9399 cm^3
• Polarizability: 25.369677 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%