1-{[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}cyclohexan-1-ol

• ChemBase ID: 271839
• Molecular Formular: C17H25NO
• Molecular Mass: 259.3865
• Monoisotopic Mass: 259.19361443
• SMILES: c12C(NCC3(O)CCCCC3)CCCc1cccc2
• Canonical SMILES: OC1(CCCCC1)CNC1CCCc2c1cccc2
• InChI: InChI=1S/C17H25NO/c19-17(11-4-1-5-12-17)13-18-16-10-6-8-14-7-2-3-9-15(14)16/h2-3,7,9,16,18-19H,1,4-6,8,10-13H2
• InChIKey: WHASSCNJEMRBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}cyclohexan-1-ol
• IUPAC Traditional name: 1-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]cyclohexan-1-ol
• Synonyms: 1-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]cyclohexan-1-ol

Database IDs

• MDL Number: MFCD12889807
• PubChem SID: 164327749
• PubChem CID: 50990626

CALCULATED PROPERTIES

• Acid pKa: 14.420976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.34770042
• LogD (pH = 7.4): 1.2098526
• Log P: 3.5533247
• Molar Refractivity: 78.6839 cm^3
• Polarizability: 31.219553 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.912

Product Information

• Purity: 95%