propan-2-yl 2-(3-bromo-4-methylanilino)acetate

C12H16BrNO2 — CID 63333938

IUPACpropan-2-yl 2-(3-bromo-4-methylanilino)acetate
SMILESCc1ccc(NCC(=O)OC(C)C)cc1Br
InChIInChI=1S/C12H16BrNO2/c1-8(2)16-12(15)7-14-10-5-4-9(3)11(13)6-10/h4-6,8,14H,7H2,1-3H3
InChIKeyRQGNXTFAHIZZCN-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.12
Rot. Bonds4

About propan-2-yl 2-(3-bromo-4-methylanilino)acetate

propan-2-yl 2-(3-bromo-4-methylanilino)acetate (PubChem CID 63333938) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is propan-2-yl 2-(3-bromo-4-methylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-bromo-4-methylanilino)acetate
PubChem CID63333938
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namepropan-2-yl 2-(3-bromo-4-methylanilino)acetate
SMILESCc1ccc(NCC(=O)OC(C)C)cc1Br
InChIInChI=1S/C12H16BrNO2/c1-8(2)16-12(15)7-14-10-5-4-9(3)11(13)6-10/h4-6,8,14H,7H2,1-3H3
InChIKeyRQGNXTFAHIZZCN-UHFFFAOYSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 2-(4-hydroxyanilino)acetate
CID 22630318
3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 63334301
3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide
CID 63333816
2-(3-bromo-4-methylanilino)-N-cyclopropyl-N-methylacetamide
CID 55137262
2-(4-bromoanilino)-N-(3-bromo-4-methylphenyl)acetamide
CID 109008915
methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
CID 103251384
propan-2-yl 2-(2-bromo-5-fluoroanilino)acetate
CID 107635818
3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol
CID 115871987
2-(3-bromo-4-methylanilino)-N-cyclopentylacetamide
CID 63333682
2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 63334311
methyl 2-(4-amino-3-methylanilino)acetate
CID 43436219
propan-2-yl 2-(3,5-dichloro-4-fluoroanilino)acetate
CID 107574010

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-bromo-4-methylanilino)acetate?
The IUPAC name of propan-2-yl 2-(3-bromo-4-methylanilino)acetate (CID 63333938) is propan-2-yl 2-(3-bromo-4-methylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(3-bromo-4-methylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(3-bromo-4-methylanilino)acetate is Cc1ccc(NCC(=O)OC(C)C)cc1Br.
What is the InChIKey of propan-2-yl 2-(3-bromo-4-methylanilino)acetate?
The InChIKey is RQGNXTFAHIZZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(2)16-12(15)7-14-10-5-4-9(3)11(13)6-10/h4-6,8,14H,7H2,1-3H3.
What are the key properties of propan-2-yl 2-(3-bromo-4-methylanilino)acetate?
propan-2-yl 2-(3-bromo-4-methylanilino)acetate has a molecular weight of 286.17 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-bromo-4-methylanilino)acetate is sourced from PubChem (CID 63333938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).