tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate

C13H17BrClNO2 — CID 113445471

IUPACtert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate
SMILESCc1cc(Br)c(NCC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-8-5-9(14)11(6-10(8)15)16-7-12(17)18-13(2,3)4/h5-6,16H,7H2,1-4H3
InChIKeyODWDWTWJNARIMT-UHFFFAOYSA-N
MW334.64 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate

tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate (PubChem CID 113445471) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate
PubChem CID113445471
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Nametert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate
SMILESCc1cc(Br)c(NCC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-8-5-9(14)11(6-10(8)15)16-7-12(17)18-13(2,3)4/h5-6,16H,7H2,1-4H3
InChIKeyODWDWTWJNARIMT-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-5-chloro-4-methylanilino)-N-tert-butylacetamide
CID 113445483
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104723917
2-bromo-5-chloro-N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-methylaniline
CID 106438063
N-(2-bromo-5-chloro-4-methylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 104723119
tert-butyl 2-(3-chloro-2-methylanilino)acetate
CID 60679121
3-(2-bromo-5-chloro-4-methylanilino)-2-methylpropanamide
CID 104723467
tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
CID 106817005
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetic acid
CID 104724802
2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline
CID 113445488
2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-2-methylpentanamide
CID 113445510
2-bromo-5-chloro-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102881041

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate?
The IUPAC name of tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate (CID 113445471) is tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate.
What is the SMILES notation for tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate?
The canonical SMILES for tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate is Cc1cc(Br)c(NCC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate?
The InChIKey is ODWDWTWJNARIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-8-5-9(14)11(6-10(8)15)16-7-12(17)18-13(2,3)4/h5-6,16H,7H2,1-4H3.
What are the key properties of tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate?
tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate has a molecular weight of 334.64 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate is sourced from PubChem (CID 113445471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).