1-Methylethyl 3-amino-4-methylbenzoate

C11H15NO2CAS 21447-47-2193.25 g/mol

Open in Covalent MOL file
OOH2N
EsterPrimary amine

Properties

Molecular formula
C11H15NO2
Molar mass
193.25 g/mol
Exact mass
193.1103 Da
logP
2.14Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
21447-47-2
SMILES
Cc1ccc(C(=O)OC(C)C)cc1N
InChIKey
NQIWSFLRVNIRJU-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-7(2)14-11(13)9-5-4-8(3)10(12)6-9/h4-7H,12H2,1-3H3

Weigh it out

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

Names and synonyms

3 names
  • Benzoic acid, 3-amino-4-methyl-, 1-methylethyl ester
  • p-Toluic acid, 3-amino-, isopropyl ester
  • Isopropyl 3-amino-4-methylbenzoate

Work with 1-Methylethyl 3-amino-4-methylbenzoate

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

Methyl 3-amino-4-methylbenzoate18595-18-166 % similar Propan-2-yl 4-aminobenzoate18144-43-958 % similar 3-Amino-4-methylbenzoic acid2458-12-053 % similar Methyl 4-amino-3-methylbenzoate18595-14-750 % similar Isopropylparaben4191-73-550 % similar Isopropyl benzoate939-48-050 % similar Methyl 3,4-diaminobenzoate36692-49-646 % similar 1-(1-Methylethyl) 3-boronobenzoate342002-80-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 4-(dimethylamino)benzoate10287-53-3 β-Amino-4-ethylbenzenepropanoic acid117391-52-3 (3R,4R)-(-)-1-Benzyl-3,4-pyrrolidindiol163439-82-5 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline1745-07-9 4-(Diethylamino)-2-hydroxybenzaldehyde17754-90-4 tert-Butyl 4-aminobenzoate18144-47-3 N,N-Diethyl-2-hydroxybenzamide19311-91-2 2-Dimethylaminoethyl benzoate2208-05-1

Elsewhere

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