4-(cyclohexylamino)butan-1-ol

• ChemBase ID: 11360
• Molecular Formular: C10H21NO
• Molecular Mass: 171.27984
• Monoisotopic Mass: 171.1623143
• SMILES: N(C1CCCCC1)CCCCO
• Canonical SMILES: OCCCCNC1CCCCC1
• InChI: InChI=1S/C10H21NO/c12-9-5-4-8-11-10-6-2-1-3-7-10/h10-12H,1-9H2
• InChIKey: FLSWTQFQYDKATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylamino)butan-1-ol
• IUPAC Traditional name: 4-(cyclohexylamino)butan-1-ol
• Synonyms: 4-Cyclohexylamino-butan-1-ol

Database IDs

• CAS Number: 78345-58-1
• MDL Number: MFCD03043610
• PubChem SID: 160974667
• PubChem CID: 3144576

CALCULATED PROPERTIES

• Acid pKa: 15.97258
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7427915
• LogD (pH = 7.4): -1.4401621
• Log P: 1.4936124
• Molar Refractivity: 51.5099 cm^3
• Polarizability: 20.570166 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false