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

C13H18ClNO3 — CID 43377816

IUPACmethyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
SMILESCOC(=O)CCCNc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C13H18ClNO3/c1-9-7-11(12(17-2)8-10(9)14)15-6-4-5-13(16)18-3/h7-8,15H,4-6H2,1-3H3
InChIKeyQHHHEBSQTUYMIG-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.02
Rot. Bonds6

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

methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate (PubChem CID 43377816) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
PubChem CID43377816
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
SMILESCOC(=O)CCCNc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C13H18ClNO3/c1-9-7-11(12(17-2)8-10(9)14)15-6-4-5-13(16)18-3/h7-8,15H,4-6H2,1-3H3
InChIKeyQHHHEBSQTUYMIG-UHFFFAOYSA-N
XLogP3.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline
CID 114471885
3-(4-chloro-2-methoxy-5-methylanilino)-N-(5-chloro-2-methylphenyl)propanamide
CID 109038425
1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
CID 109018258
methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
CID 98784589
methyl 4-(2-chloro-4-methoxyanilino)butanoate
CID 115233297
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109039005
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
CID 79628845
2-(4-chloro-2-methoxy-5-methylanilino)-N-(3-methylbutan-2-yl)acetamide
CID 47123138
4-chloro-N-(2-ethoxyethyl)-2-methoxy-5-methylaniline
CID 43387882
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chlorophenyl)propanamide
CID 109038015

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate?
The IUPAC name of methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate (CID 43377816) is methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate.
What is the SMILES notation for methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate?
The canonical SMILES for methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate is COC(=O)CCCNc1cc(C)c(Cl)cc1OC.
What is the InChIKey of methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate?
The InChIKey is QHHHEBSQTUYMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-9-7-11(12(17-2)8-10(9)14)15-6-4-5-13(16)18-3/h7-8,15H,4-6H2,1-3H3.
What are the key properties of methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate?
methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate has a molecular weight of 271.74 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate is sourced from PubChem (CID 43377816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).