2-(3-aminopropoxy)ethan-1-ol

• ChemBase ID: 248890
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: NCCCOCCO
• Canonical SMILES: NCCCOCCO
• InChI: InChI=1S/C5H13NO2/c6-2-1-4-8-5-3-7/h7H,1-6H2
• InChIKey: SQFCBBLSKSECMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-aminopropoxy)ethanol
• Synonyms: 2-(3-aminopropoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD11618156
• PubChem SID: 164304800
• PubChem CID: 249902

CALCULATED PROPERTIES

• Acid pKa: 15.121324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3250365
• LogD (pH = 7.4): -3.862972
• Log P: -1.3025767
• Molar Refractivity: 32.12 cm^3
• Polarizability: 12.789923 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.903

Product Information

• Purity: 95%