3-(dibutylamino)propan-1-ol

• ChemBase ID: 88312
• Molecular Formular: C11H25NO
• Molecular Mass: 187.3223
• Monoisotopic Mass: 187.19361443
• SMILES: N(CCCO)(CCCC)CCCC
• Canonical SMILES: CCCCN(CCCO)CCCC
• InChI: InChI=1S/C11H25NO/c1-3-5-8-12(9-6-4-2)10-7-11-13/h13H,3-11H2,1-2H3
• InChIKey: DMPODMBXLRMZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dibutylamino)propan-1-ol
• IUPAC Traditional name: 1-propanol, 3-(dibutylamino)-
• Synonyms: 3-(Dibutylamino)propyl Alcohol; 3-Di-n-butylamino-1-propanol; N,N-Dibutylpropanolamine; NSC 6332; 3-(Dibutylamino)-1-propanol; N-Butyl-N-(3-hydroxyprop-1-yl)butan-1-amine; 3-[(Dibut-1-yl)amino]propan-1-ol

Database IDs

• CAS Number: 2050-51-3
• MDL Number: MFCD00152393
• PubChem SID: 162075286
• PubChem CID: 74905

CALCULATED PROPERTIES

• Acid pKa: 15.933374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2698208
• LogD (pH = 7.4): -0.5565222
• Log P: 2.2078252
• Molar Refractivity: 58.893 cm^3
• Polarizability: 23.15107 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Oil
• Boiling Point: 94-97°C/3mm; 94-97°C / 3mmHg

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant/Keep Cold