3-((3-(((2-Cyanoethyl)amino)methyl)-3,5,5-trimethylcyclohexyl)amino)propiononitrile
Basic information
- CAS
93940-97-7- Standard SMILES
CC1(C)CC(NCCC#N)CC(C)(CNCCC#N)C1- InChIKey
HEUAYLFWKXGPEA-UHFFFAOYSA-N- Molecular formula
- C16H28N4
- Average molar mass
- 276.42 g/mol
- Monoisotopic mass
- 276.23139691
Names & identifiers
- Preferred name
- 3-((3-(((2-Cyanoethyl)amino)methyl)-3,5,5-trimethylcyclohexyl)amino)propiononitrile
- IUPAC
- 3-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile
- English name
- 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]propiononitrile
- Molecular formula
- C16H28N4
- Molecular weight
- 276.42
Names & synonyms
EINECS 300-496-13-[[3-[[(2-CYANOETHYL)AMINO]METHYL]-3,5,5-TRIMETHYLCYCLOHEXYL]AMINO]PROPIONONITRILE3-((3-(((2-Cyanoethyl)amino)methyl)-3,5,5-trimethylcyclohexyl)amino)propiononitrilePropanenitrile, 3-((3-(((2-cyanoethyl)amino)methyl)-3,5,5-trimethylcyclohexyl)amino)-Propanenitrile, 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]-RefChem:488388Propanenitrile, 3-3-(2-cyanoethyl)aminomethyl-3,5,5-trimethylcyclohexylamino-300-496-193940-97-73-[[5-(2-cyanoethylamino)-1,3,3-trimethylcyclohexyl]methylamino]propanenitrile3-(((5-((2-Cyanoethyl)amino)-1,3,3-trimethylcyclohexyl)methyl)amino)propanenitrileC16H28N4
Show more names
Biscyanoethyl IPDAN,N'-biscyanoethylisophoronediamine
SCHEMBL5490313DTXSID70916987HEUAYLFWKXGPEA-UHFFFAOYSA-NMFCD115000333-[(3-{[(2-CYANOETHYL)AMINO]METHYL}-3,5,5-TRIMETHYLCYCLOHEXYL)AMINO]PROPANENITRILENS000643703-[[5-(2-cyanoethylamino)-1,3,3-trimethyl-cyclohexyl]methylamino]propanenitrile
Database identifiers
- CAS
93940-97-7- PubChem CID
- 3022992
- DTXSID
DTXSID70916987- EC Number
- 300-496-1
- Nikkaji
- J310.473G
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 71.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 397
Experimental & physicochemical properties
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 444.6 · 444.6±30.0 °C(Predicted)
- Density
- 0.99 · 0.99±0.1 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 20℃
- pka
- 8.62 · 8.62±0.60(Predicted)
- Water Solubility
- 32 g/L · 32g/L at 20℃
- LogP
- 2 at · 2 at 23℃
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H302-H319
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
- TSCA
- TSCA listed
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 106 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Propanenitrile, 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanenitrile, 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]propiononitrile (EC: 300-496-1)
Propanenitrile, 3-3-(2-cyanoethyl)aminomethyl-3,5,5-trimethylcyclohexylamino-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H302-H319
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <2,500,000 lb
Industry UsesOther
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Propanenitrile, 3-[[3-[[(2-cyanoethyl)amino]methyl]-3,5,5-trimethylcyclohexyl]amino]-: ACTIVE
Suppliers
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Related reactions
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Compound notes
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