3-[(2-hydroxyethyl)amino]propanenitrile

• ChemBase ID: 285651
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: N#CCCNCCO
• Canonical SMILES: OCCNCCC#N
• InChI: InChI=1S/C5H10N2O/c6-2-1-3-7-4-5-8/h7-8H,1,3-5H2
• InChIKey: ROCLWVMUUOCSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]propanenitrile
• Synonyms: 3-[(2-hydroxyethyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD11114020
• PubChem SID: 180671182
• PubChem CID: 12937371

CALCULATED PROPERTIES

• Acid pKa: 15.602145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0391953
• LogD (pH = 7.4): -1.4342295
• Log P: -1.1100355
• Molar Refractivity: 30.749 cm^3
• Polarizability: 11.941679 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.189

Product Information

• Purity: 95%