[2-methyl-2-(methylamino)cyclohexyl]methanol

• ChemBase ID: 804640
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C(O)C1C(CCCC1)(NC)C
• Canonical SMILES: OCC1CCCCC1(C)NC
• InChI: InChI=1S/C9H19NO/c1-9(10-2)6-4-3-5-8(9)7-11/h8,10-11H,3-7H2,1-2H3
• InChIKey: RGNCCBYVICNGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-2-(methylamino)cyclohexyl]methanol
• IUPAC Traditional name: [2-methyl-2-(methylamino)cyclohexyl]methanol
• Synonyms: (2-METHYL-CIS-2-METHYLAMINO-CYCLOHEXYL)-METHANOL

Database IDs

• CAS Number: 421765-88-0

CALCULATED PROPERTIES

• Acid pKa: 15.414468
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.376465
• LogD (pH = 7.4): -1.9681151
• Log P: 0.8568197
• Molar Refractivity: 46.6473 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%