methyl 4-(2-chloro-4-methoxyanilino)butanoate

C12H16ClNO3 — CID 115233297

IUPACmethyl 4-(2-chloro-4-methoxyanilino)butanoate
SMILESCOC(=O)CCCNc1ccc(OC)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-16-9-5-6-11(10(13)8-9)14-7-3-4-12(15)17-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyGHHIWTFCGNBFAE-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.71
Rot. Bonds6

About methyl 4-(2-chloro-4-methoxyanilino)butanoate

methyl 4-(2-chloro-4-methoxyanilino)butanoate (PubChem CID 115233297) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-methoxyanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-methoxyanilino)butanoate
PubChem CID115233297
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl 4-(2-chloro-4-methoxyanilino)butanoate
SMILESCOC(=O)CCCNc1ccc(OC)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-16-9-5-6-11(10(13)8-9)14-7-3-4-12(15)17-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyGHHIWTFCGNBFAE-UHFFFAOYSA-N
XLogP2.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 43377816
5-(2-chloro-5-methoxyanilino)pentanamide
CID 114281598
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
N-(2-chloro-4-methoxyphenyl)-4-methoxybutanamide
CID 86858023
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate
CID 79840643
(2-chloro-4-methoxyphenyl)carbamothioic S-acid
CID 115169707
N-(2-chloro-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 115178559
N-[4-(2-chloro-4-methoxyanilino)-4-oxobutyl]cyclopropanecarboxamide
CID 86860358

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-methoxyanilino)butanoate?
The IUPAC name of methyl 4-(2-chloro-4-methoxyanilino)butanoate (CID 115233297) is methyl 4-(2-chloro-4-methoxyanilino)butanoate.
What is the SMILES notation for methyl 4-(2-chloro-4-methoxyanilino)butanoate?
The canonical SMILES for methyl 4-(2-chloro-4-methoxyanilino)butanoate is COC(=O)CCCNc1ccc(OC)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-methoxyanilino)butanoate?
The InChIKey is GHHIWTFCGNBFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-16-9-5-6-11(10(13)8-9)14-7-3-4-12(15)17-2/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-4-methoxyanilino)butanoate?
methyl 4-(2-chloro-4-methoxyanilino)butanoate has a molecular weight of 257.72 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-methoxyanilino)butanoate is sourced from PubChem (CID 115233297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).