methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate

C13H18BrNO2 — CID 107583294

IUPACmethyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1cc(C)cc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9-5-10(14)7-11(6-9)15-8-13(2,3)12(16)17-4/h5-7,15H,8H2,1-4H3
InChIKeyCRYFURSKFQZXDU-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.37
Rot. Bonds4

About methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate

methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate (PubChem CID 107583294) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
PubChem CID107583294
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1cc(C)cc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9-5-10(14)7-11(6-9)15-8-13(2,3)12(16)17-4/h5-7,15H,8H2,1-4H3
InChIKeyCRYFURSKFQZXDU-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
CID 79630296
methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79624702
N-(3-bromo-5-methylphenyl)-2-methoxy-2-methylpropanamide
CID 104938678
methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate
CID 79629315
N-(3-bromo-5-methylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 107582673
methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate
CID 107583241
2-(3-bromo-5-methylanilino)-N-methylacetamide
CID 107583333
methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate
CID 115233602
3-(3-bromo-5-methylanilino)propanoic acid
CID 107583064
methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate
CID 79624436
N-[2-(3-bromo-5-methylanilino)ethyl]acetamide
CID 107583175
methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 114283744

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate (CID 107583294) is methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1cc(C)cc(Br)c1.
What is the InChIKey of methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate?
The InChIKey is CRYFURSKFQZXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-5-10(14)7-11(6-9)15-8-13(2,3)12(16)17-4/h5-7,15H,8H2,1-4H3.
What are the key properties of methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate?
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate has a molecular weight of 300.20 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate is sourced from PubChem (CID 107583294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).