3-{[3-(morpholin-4-yl)propyl]amino}propanenitrile

• ChemBase ID: 84714
• Molecular Formular: C10H19N3O
• Molecular Mass: 197.27736
• Monoisotopic Mass: 197.15281224
• SMILES: N#CCCNCCCN1CCOCC1
• Canonical SMILES: N#CCCNCCCN1CCOCC1
• InChI: InChI=1S/C10H19N3O/c11-3-1-4-12-5-2-6-13-7-9-14-10-8-13/h12H,1-2,4-10H2
• InChIKey: DLHVNVSLZVDSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(morpholin-4-yl)propyl]amino}propanenitrile
• IUPAC Traditional name: 3-{[3-(morpholin-4-yl)propyl]amino}propanenitrile
• Synonyms: 3-[(3-Morpholinopropyl)amino]propanenitrile; 3-(3-Morpholinopropylamino)propanenitrile

Database IDs

• CAS Number: 102440-39-1
• MDL Number: MFCD01566865
• PubChem SID: 162071830
• PubChem CID: 2794871

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7960448
• LogD (pH = 7.4): -1.4899831
• Log P: -0.5598298
• Molar Refractivity: 56.4157 cm^3
• Polarizability: 22.007013 Å^3
• Polar Surface Area: 48.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%