4-(Acetylamino)benzoic acid-1-(dimethylamino)-2-propanol

C₁₄H₂₂N₂O₄CAS 61990-51-0282.34 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₄H₂₂N₂O₄
Molar mass: 282.34 g/mol
Exact mass: 282.1580 Da
logP: 1.92Crippen estimate
Polar surface area: 93.4 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 7 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

61990-51-0

SMILES

CC(O)=Nc1ccc(C(=O)O)cc1.CC(O)CN(C)C

InChIKey

FJFQBKRMSCKTSE-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO3.C5H13NO/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-5(7)4-6(2)3/h2-5H,1H3,(H,10,11)(H,12,13);5,7H,4H2,1-3H3

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 4-(acetylamino)-, compd. with 1-(dimethylamino)-2-propanol (1:1)
2-Propanol, 1-(dimethylamino)-, 4-(acetylamino)benzoate (salt)
Dimepranol acedoben
NSC 59001

Work with 4-(Acetylamino)benzoic acid-1-(dimethylamino)-2-propanol

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Acedoben556-08-1Free acid Dimethylaminoisopropanol108-16-7Free base

Similar compounds

Isoprinosine36703-88-555 % similar N-(4-Acetylphenyl)acetamide2719-21-346 % similar 3-Acetamidobenzoic acid587-48-445 % similar p-Chloroacetylacetanilide140-49-844 % similar N,N'-Diacetyl-p-phenylenediamine140-50-141 % similar 4,4′-(1,2-Diazenediyl)bis[benzoic acid]586-91-441 % similar 4-Acetamidosalicylic acid50-86-240 % similar Actarit18699-02-040 % similar

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

Elsewhere

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