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

C12H16ClNO3 — CID 107621442

IUPACmethyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1ccc(Cl)c(OC)c1
InChIInChI=1S/C12H16ClNO3/c1-8(12(15)17-3)7-14-9-4-5-10(13)11(6-9)16-2/h4-6,8,14H,7H2,1-3H3
InChIKeyUJRUHMKHVRQEJS-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.57
Rot. Bonds5

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

methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate (PubChem CID 107621442) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
PubChem CID107621442
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1ccc(Cl)c(OC)c1
InChIInChI=1S/C12H16ClNO3/c1-8(12(15)17-3)7-14-9-4-5-10(13)11(6-9)16-2/h4-6,8,14H,7H2,1-3H3
InChIKeyUJRUHMKHVRQEJS-UHFFFAOYSA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate
CID 43538373
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate
CID 43538463
4-chloro-3-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 107272154
1-(4-chloro-3-methoxyanilino)-3-methoxypropan-2-ol
CID 107621631
methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272146
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
3-(4-bromo-3-methoxyanilino)-2-methylpropanamide
CID 82867694
methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate
CID 103232986
4-amino-N-(4-chloro-3-methoxyphenyl)pentanamide
CID 107621685
2-chloro-N-(4-chloro-3-methoxyphenyl)propanamide
CID 107621348
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
methyl 3-(2-methoxyanilino)-2-methylpropanoate
CID 43538383

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate?
The IUPAC name of methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate (CID 107621442) is methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate is COC(=O)C(C)CNc1ccc(Cl)c(OC)c1.
What is the InChIKey of methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate?
The InChIKey is UJRUHMKHVRQEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8(12(15)17-3)7-14-9-4-5-10(13)11(6-9)16-2/h4-6,8,14H,7H2,1-3H3.
What are the key properties of methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate?
methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate has a molecular weight of 257.72 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate is sourced from PubChem (CID 107621442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).