3-(butylamino)propan-1-ol

• ChemBase ID: 246987
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: N(CCCO)CCCC
• Canonical SMILES: CCCCNCCCO
• InChI: InChI=1S/C7H17NO/c1-2-3-5-8-6-4-7-9/h8-9H,2-7H2,1H3
• InChIKey: PQSKSJLILUQYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butylamino)propan-1-ol
• IUPAC Traditional name: 3-(butylamino)propan-1-ol
• Synonyms: 3-(butylamino)propan-1-ol

Database IDs

• MDL Number: MFCD06408486
• PubChem SID: 164302897
• PubChem CID: 5261226

CALCULATED PROPERTIES

• Acid pKa: 15.933839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7274098
• LogD (pH = 7.4): -2.1911225
• Log P: 0.5008783
• Molar Refractivity: 39.7247 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.898

Product Information

• Purity: 95%