4-(dibutylamino)butan-1-ol

• ChemBase ID: 111474
• Molecular Formular: C12H27NO
• Molecular Mass: 201.34888
• Monoisotopic Mass: 201.20926449
• SMILES: CCCCN(CCCC)CCCCO
• Canonical SMILES: CCCCN(CCCC)CCCCO
• InChI: InChI=1S/C12H27NO/c1-3-5-9-13(10-6-4-2)11-7-8-12-14/h14H,3-12H2,1-2H3
• InChIKey: WTFHNNKAJBKQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dibutylamino)butan-1-ol
• IUPAC Traditional name: 4-(dibutylamino)butan-1-ol
• Synonyms: 4-DI-n-BUTYLAMINOBUTANOL-1

Database IDs

• CAS Number: 41788-34-5
• PubChem SID: 162097115
• PubChem CID: 296350

CALCULATED PROPERTIES

• Acid pKa: 15.972567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.76326865
• LogD (pH = 7.4): -0.24473211
• Log P: 2.7251878
• Molar Refractivity: 63.5376 cm^3
• Polarizability: 24.996824 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219415

MP Biomedicals Rare Chemical collection