3-[(3-hydroxypropyl)amino]propanenitrile

• ChemBase ID: 24267
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N#CCCNCCCO
• Canonical SMILES: OCCCNCCC#N
• InChI: InChI=1S/C6H12N2O/c7-3-1-4-8-5-2-6-9/h8-9H,1-2,4-6H2
• InChIKey: YTMXVUVIZPTHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxypropyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(3-hydroxypropyl)amino]propanenitrile
• Synonyms: 3-[(3-Hydroxypropyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD10687241
• PubChem SID: 160987574
• PubChem CID: 13556940

CALCULATED PROPERTIES

• Acid pKa: 15.933837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2087774
• LogD (pH = 7.4): -1.521433
• Log P: -1.0500759
• Molar Refractivity: 35.6144 cm^3
• Polarizability: 13.776442 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false