methyl 2-(3-chloroanilino)-2-methylbutanoate

C12H16ClNO2 — CID 60990615

IUPACmethyl 2-(3-chloroanilino)-2-methylbutanoate
SMILESCCC(C)(Nc1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C12H16ClNO2/c1-4-12(2,11(15)16-3)14-10-7-5-6-9(13)8-10/h5-8,14H,4H2,1-3H3
InChIKeyFQAIJBBUZGJULW-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.09
Rot. Bonds4

About methyl 2-(3-chloroanilino)-2-methylbutanoate

methyl 2-(3-chloroanilino)-2-methylbutanoate (PubChem CID 60990615) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is methyl 2-(3-chloroanilino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloroanilino)-2-methylbutanoate
PubChem CID60990615
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namemethyl 2-(3-chloroanilino)-2-methylbutanoate
SMILESCCC(C)(Nc1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C12H16ClNO2/c1-4-12(2,11(15)16-3)14-10-7-5-6-9(13)8-10/h5-8,14H,4H2,1-3H3
InChIKeyFQAIJBBUZGJULW-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate
CID 106523315
methyl 2-(3-chloroanilino)-2-phenylpropanoate
CID 60991426
2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide
CID 66180621
methyl 2-(3-chloroanilino)-2-cyclohexylpropanoate
CID 63524098
methyl 3-methoxy-2-methyl-2-(3-methylanilino)propanoate
CID 62535893
2-(3-chloroanilino)-2,4-dimethylpentanamide
CID 54892158
methyl 2-(2-bromophenyl)-2-(3-chloroanilino)propanoate
CID 60990617
methyl N-(3-chlorophenyl)carbamate
CID 16529
methyl 4-methoxy-2,4-dimethyl-2-(3-methylanilino)pentanoate
CID 60994642
2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid
CID 60991671
methyl 2-methyl-2-(3-methylanilino)octanoate
CID 63524625
1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate
CID 174325893

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloroanilino)-2-methylbutanoate?
The IUPAC name of methyl 2-(3-chloroanilino)-2-methylbutanoate (CID 60990615) is methyl 2-(3-chloroanilino)-2-methylbutanoate.
What is the SMILES notation for methyl 2-(3-chloroanilino)-2-methylbutanoate?
The canonical SMILES for methyl 2-(3-chloroanilino)-2-methylbutanoate is CCC(C)(Nc1cccc(Cl)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3-chloroanilino)-2-methylbutanoate?
The InChIKey is FQAIJBBUZGJULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-4-12(2,11(15)16-3)14-10-7-5-6-9(13)8-10/h5-8,14H,4H2,1-3H3.
What are the key properties of methyl 2-(3-chloroanilino)-2-methylbutanoate?
methyl 2-(3-chloroanilino)-2-methylbutanoate has a molecular weight of 241.72 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloroanilino)-2-methylbutanoate is sourced from PubChem (CID 60990615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).