Basic information
- CAS
24357-98-0- Standard SMILES
CCN(CC)CCOC(=O)C1(CCC(C)C)CCCCC1- InChIKey
BHSHHNNBVMXJNZ-UHFFFAOYSA-N- Molecular formula
- C18H35NO2
- Average molar mass
- 297.5 g/mol
- Monoisotopic mass
- 297.26677936
Names & identifiers
- Preferred name
- Isomylamine
- IUPAC
- 2-(diethylamino)ethyl 1-(3-methylbutyl)cyclohexane-1-carboxylate
- English name
- Isomylamine
- Molecular formula
- C18H35NO2
- Molecular weight
- 297.48
Names & synonyms
IsomylamineUNII-8E2I9ESU8N8E2I9ESU8N28815-27-2DTXSID801830072-(Diethylamino)ethyl 1-isopentylcyclohexanecarboxylateCYCLOHEXANECARBOXYLIC ACID, 1-(3-METHYLBUTYL)-, 2-(DIETHYLAMINO)ETHYL ESTERRefChem:149562DTXCID50105498NeurylanA-PLUScomponent of A-Plus tablets
Show more names
1-Isopentylcyclohexanecarboxylic acid 2-(diethylamino)ethyl ester
NCIOpen2_008788orb2815330SCHEMBL1815091CHEMBL2110683BHSHHNNBVMXJNZ-UHFFFAOYSA-N2-(diethylamino)ethyl 1-(3-methylbutyl)cyclohexane-1-carboxylateT2023792-diethylaminoethyl 1-isopentylcyclohexanecarboxylate
Database identifiers
- CAS
24357-98-0、28815-27-2- PubChem CID
- 28221
- DTXSID
DTXSID80183007- ChEMBL
CHEMBL2110683- UNII
- 8E2I9ESU8N
- Nikkaji
- J21.639I
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Boiling point
- 372.6 · 372.6±15.0 °C(Predicted)
- Density
- 0.93 · 0.930±0.06 g/cm3(Predicted)
- pka
- 9.24 · 9.24±0.25(Predicted)
- FDA UNII
- 8 E2I9ESU8N · 8E2I9ESU8N
Chemistry & industry
Applications
UsesRelaxant(smooth muscle).
Suppliers1 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Related reactions
2 records
Compound notes
Loading…