(2-isocyanatoethyl)dimethylamine

• ChemBase ID: 117954
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C(=NCCN(C)C)=O
• Canonical SMILES: CN(CCN=C=O)C
• InChI: InChI=1S/C5H10N2O/c1-7(2)4-3-6-5-8/h3-4H2,1-2H3
• InChIKey: RWKVPOCZWXIRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-isocyanatoethyl)dimethylamine
• IUPAC Traditional name: (2-isocyanatoethyl)dimethylamine
• Synonyms: (2-isocyanatoethyl)dimethylamine; (2-ISOCYANATO-ETHYL)-DIMETHYL-AMINE

Database IDs

• MDL Number: MFCD18251105
• PubChem SID: 162089726
• PubChem CID: 22165916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6843798
• LogD (pH = 7.4): -0.22024736
• Log P: -0.023975007
• Molar Refractivity: 31.3573 cm^3
• Polarizability: 11.97154 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.13

Product Information

• Purity: 95%; 95+%; 98%