methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate

C13H18ClNO3 — CID 113219787

IUPACmethyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate
SMILESCCC(Nc1cc(C)c(Cl)cc1OC)C(=O)OC
InChIInChI=1S/C13H18ClNO3/c1-5-10(13(16)18-4)15-11-6-8(2)9(14)7-12(11)17-3/h6-7,10,15H,5H2,1-4H3
InChIKeyMSROXCOMSWHZKY-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate

methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate (PubChem CID 113219787) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate
PubChem CID113219787
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate
SMILESCCC(Nc1cc(C)c(Cl)cc1OC)C(=O)OC
InChIInChI=1S/C13H18ClNO3/c1-5-10(13(16)18-4)15-11-6-8(2)9(14)7-12(11)17-3/h6-7,10,15H,5H2,1-4H3
InChIKeyMSROXCOMSWHZKY-UHFFFAOYSA-N
XLogP3.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methoxy-5-methylanilino)butanamide
CID 55133159
methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate
CID 113445425
2-(4-chloro-2-methoxy-5-methylanilino)-N-(ethylcarbamoyl)propanamide
CID 18084847
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-2-ethylbutanamide
CID 113001589
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylbutanamide
CID 9397630
5-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-2-methylpentanamide
CID 104683435
N-(4-chloro-2-methoxy-5-methylphenyl)-N'-(1-hydroxybutan-2-yl)oxamide
CID 108526393
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472
2-amino-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]-3-methylpentanamide
CID 119815091
(2R)-2-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3,3-dimethylbutanamide
CID 103928289

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate?
The IUPAC name of methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate (CID 113219787) is methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate.
What is the SMILES notation for methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate?
The canonical SMILES for methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate is CCC(Nc1cc(C)c(Cl)cc1OC)C(=O)OC.
What is the InChIKey of methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate?
The InChIKey is MSROXCOMSWHZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-5-10(13(16)18-4)15-11-6-8(2)9(14)7-12(11)17-3/h6-7,10,15H,5H2,1-4H3.
What are the key properties of methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate?
methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate has a molecular weight of 271.74 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate is sourced from PubChem (CID 113219787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).