3-{[2-(morpholin-4-yl)ethyl]amino}propanenitrile

• ChemBase ID: 233806
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: N#CCCNCCN1CCOCC1
• Canonical SMILES: N#CCCNCCN1CCOCC1
• InChI: InChI=1S/C9H17N3O/c10-2-1-3-11-4-5-12-6-8-13-9-7-12/h11H,1,3-9H2
• InChIKey: ZNDCJNWMQMVSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(morpholin-4-yl)ethyl]amino}propanenitrile
• IUPAC Traditional name: 3-{[2-(morpholin-4-yl)ethyl]amino}propanenitrile
• Synonyms: 3-[(2-morpholin-4-ylethyl)amino]propanenitrile

Database IDs

• CAS Number: 41832-84-2
• MDL Number: MFCD04623526
• PubChem SID: 164289716
• PubChem CID: 2398095

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.783729
• LogD (pH = 7.4): -1.0711725
• Log P: -0.6197895
• Molar Refractivity: 51.5503 cm^3
• Polarizability: 20.167284 Å^3
• Polar Surface Area: 48.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.243

Product Information

• Purity: 95%