methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate

C12H16ClNO2 — CID 43538373

IUPACmethyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-8-4-5-10(6-11(8)13)14-7-9(2)12(15)16-3/h4-6,9,14H,7H2,1-3H3
InChIKeyRVUPUDBMWRCWCA-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.87
Rot. Bonds4

About methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate

methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate (PubChem CID 43538373) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate
PubChem CID43538373
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namemethyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-8-4-5-10(6-11(8)13)14-7-9(2)12(15)16-3/h4-6,9,14H,7H2,1-3H3
InChIKeyRVUPUDBMWRCWCA-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
CID 107621442
methyl 3-[3-(dimethylamino)-4-methylanilino]-2-methylpropanoate
CID 113297784
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
methyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62013625
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
methyl 3-[(3-chloro-4-methylphenyl)carbamoylamino]-2-hydroxypropanoate
CID 103878988
methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
methyl 2-bromo-3-(3,4-dichloroanilino)propanoate
CID 103233555
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
CID 43538500
2-(3-chloro-4-methylanilino)acetohydrazide
CID 865656
methyl 3-(3-ethylanilino)-2-methylpropanoate
CID 43538563

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate?
The IUPAC name of methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate (CID 43538373) is methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate is COC(=O)C(C)CNc1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate?
The InChIKey is RVUPUDBMWRCWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8-4-5-10(6-11(8)13)14-7-9(2)12(15)16-3/h4-6,9,14H,7H2,1-3H3.
What are the key properties of methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate?
methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate has a molecular weight of 241.72 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate is sourced from PubChem (CID 43538373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).