2-[(methylamino)methyl]cyclohexan-1-ol

• ChemBase ID: 247991
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1(C(O)CCCC1)CNC
• Canonical SMILES: CNCC1CCCCC1O
• InChI: InChI=1S/C8H17NO/c1-9-6-7-4-2-3-5-8(7)10/h7-10H,2-6H2,1H3
• InChIKey: QJBNIGRBINVWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methylamino)methyl]cyclohexan-1-ol
• IUPAC Traditional name: 2-[(methylamino)methyl]cyclohexan-1-ol
• Synonyms: 2-[(methylamino)methyl]cyclohexan-1-ol

Database IDs

• MDL Number: MFCD02093828
• PubChem SID: 164303901
• PubChem CID: 541636

CALCULATED PROPERTIES

• Acid pKa: 14.911592
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6500163
• LogD (pH = 7.4): -2.0712752
• Log P: 0.576243
• Molar Refractivity: 42.0091 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.803

Product Information

• Purity: 95%