chempirical

Isoamyl 4-N,N-dimethylaminobenzoate

C14H21NO2CAS 21245-01-2235.33 g/mol

Open in Covalent MOL file
OON
EsterTertiary amine

Properties

Molecular formula
C14H21NO2
Molar mass
235.33 g/mol
Exact mass
235.1572 Da
logP
2.96Crippen estimate
Polar surface area
29.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
21245-01-2
SMILES
CC(C)CCOC(=O)c1ccc(N(C)C)cc1
InChIKey
OFSAUHSCHWRZKM-UHFFFAOYSA-N
InChI
InChI=1S/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • Padimate A
  • Benzoic acid, 4-(dimethylamino)-, 3-methylbutyl ester
  • Benzoic acid, p-(dimethylamino)-, isopentyl ester
  • Isopentyl alcohol, p-(dimethylamino)benzoate
  • Isoamyl p-(N,N-dimethylamino)benzoate
  • Escalol 506
  • Isoamyl p-(dimethylamino)benzoate
  • Isoamyl 4-(dimethylamino)benzoate
  • Spectraban
  • Isopentyl p-dimethylaminobenzoate
  • Kayacure DMBI
  • Isopentyl 4-(dimethylamino)benzoate
  • 3-Methylbutyl 4-(dimethylamino)benzoate

Work with Isoamyl 4-N,N-dimethylaminobenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Poly(ethylene glycol) bis(p-dimethylaminobenzoate)71512-90-874 % similar Isoamyl benzoate94-46-266 % similar Ethyl 4-(dimethylamino)benzoate10287-53-362 % similar Padimate-O21245-02-354 % similar Isoamyl salicylate87-20-748 % similar Diisodecyl phthalate26761-40-047 % similar Diisooctyl phthalate27554-26-347 % similar Diisononyl phthalate28553-12-047 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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