4-[cyclohexyl(methyl)amino]butan-1-ol

• ChemBase ID: 21506
• Molecular Formular: C11H23NO
• Molecular Mass: 185.30642
• Monoisotopic Mass: 185.17796436
• SMILES: N(C1CCCCC1)(CCCCO)C
• Canonical SMILES: OCCCCN(C1CCCCC1)C
• InChI: InChI=1S/C11H23NO/c1-12(9-5-6-10-13)11-7-3-2-4-8-11/h11,13H,2-10H2,1H3
• InChIKey: YRRULSXBQVBJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[cyclohexyl(methyl)amino]butan-1-ol
• IUPAC Traditional name: 4-[cyclohexyl(methyl)amino]butan-1-ol
• Synonyms: 4-[Cyclohexyl(methyl)amino]-1-butanol; 4-[cyclohexyl(methyl)amino]butan-1-ol

Database IDs

• CAS Number: 78345-59-2
• MDL Number: MFCD08691725
• PubChem SID: 160984813
• PubChem CID: 16641303

CALCULATED PROPERTIES

• Acid pKa: 15.972567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6091001
• LogD (pH = 7.4): -1.0326989
• Log P: 1.8766603
• Molar Refractivity: 56.8046 cm^3
• Polarizability: 22.414919 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false