2-[(4-aminopentyl)(ethyl)amino]ethan-1-ol

• ChemBase ID: 289483
• Molecular Formular: C9H22N2O
• Molecular Mass: 174.28378
• Monoisotopic Mass: 174.17321333
• SMILES: CCN(CCO)CCCC(N)C
• Canonical SMILES: OCCN(CCCC(N)C)CC
• InChI: InChI=1S/C9H22N2O/c1-3-11(7-8-12)6-4-5-9(2)10/h9,12H,3-8,10H2,1-2H3
• InChIKey: XUVXSSOPXQRCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminopentyl)(ethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(4-aminopentyl)(ethyl)amino]ethanol
• Synonyms: 2-((4-Aminopentyl)(ethyl)amino)ethanol

Database IDs

• CAS Number: 69559-11-1
• MDL Number: MFCD03788185
• PubChem SID: 180675014
• PubChem CID: 112288

CALCULATED PROPERTIES

• Acid pKa: 15.593293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.4037867
• LogD (pH = 7.4): -4.9982133
• Log P: 0.053789034
• Molar Refractivity: 52.9076 cm^3
• Polarizability: 20.984093 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%