2-[(propan-2-yl)amino]cyclohexan-1-ol

• ChemBase ID: 242473
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: N(C1C(O)CCCC1)C(C)C
• Canonical SMILES: CC(NC1CCCCC1O)C
• InChI: InChI=1S/C9H19NO/c1-7(2)10-8-5-3-4-6-9(8)11/h7-11H,3-6H2,1-2H3
• InChIKey: NXBJSUOOKXVSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]cyclohexan-1-ol
• IUPAC Traditional name: 2-(isopropylamino)cyclohexan-1-ol
• Synonyms: 2-[(propan-2-yl)amino]cyclohexan-1-ol

Database IDs

• MDL Number: MFCD12801862
• PubChem SID: 164298383
• PubChem CID: 5213647

CALCULATED PROPERTIES

• Acid pKa: 14.604423
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9245688
• LogD (pH = 7.4): -1.4144843
• Log P: 1.3048714
• Molar Refractivity: 46.2365 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.249

Product Information

• Purity: 95%