4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}butan-1-ol

• ChemBase ID: 21852
• Molecular Formular: C12H23NO
• Molecular Mass: 197.31712
• Monoisotopic Mass: 197.17796436
• SMILES: C1(=CCCCC1)CCNCCCCO
• Canonical SMILES: OCCCCNCCC1=CCCCC1
• InChI: InChI=1S/C12H23NO/c14-11-5-4-9-13-10-8-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2
• InChIKey: ZUCMDRAQTBQWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}butan-1-ol
• IUPAC Traditional name: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}butan-1-ol
• Synonyms: 4-{[2-(1-Cyclohexen-1-yl)ethyl]amino}-1-butanol

Database IDs

• CAS Number: 436099-69-3
• MDL Number: MFCD03119381
• PubChem SID: 160985159
• PubChem CID: 3144575

CALCULATED PROPERTIES

• Acid pKa: 15.972579
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4621693
• LogD (pH = 7.4): -1.0123522
• Log P: 1.7696606
• Molar Refractivity: 61.7687 cm^3
• Polarizability: 24.023426 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false