3-[(2,2-dimethoxyethyl)amino]propan-1-ol

• ChemBase ID: 249221
• Molecular Formular: C7H17NO3
• Molecular Mass: 163.21478
• Monoisotopic Mass: 163.12084341
• SMILES: C(OC)(OC)CNCCCO
• Canonical SMILES: OCCCNCC(OC)OC
• InChI: InChI=1S/C7H17NO3/c1-10-7(11-2)6-8-4-3-5-9/h7-9H,3-6H2,1-2H3
• InChIKey: IXKFXPYQSWUBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2-dimethoxyethyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(2,2-dimethoxyethyl)amino]propan-1-ol
• Synonyms: 3-[(2,2-dimethoxyethyl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD18840019
• PubChem SID: 164305131
• PubChem CID: 60686952

CALCULATED PROPERTIES

• Acid pKa: 15.933834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5172503
• LogD (pH = 7.4): -1.9190022
• Log P: -0.5910937
• Molar Refractivity: 42.6757 cm^3
• Polarizability: 17.18022 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.725

Product Information

• Purity: 95%