ethyl 3-(3-chloro-4-methoxyanilino)propanoate

C12H16ClNO3 — CID 43174181

IUPACethyl 3-(3-chloro-4-methoxyanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-3-17-12(15)6-7-14-9-4-5-11(16-2)10(13)8-9/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyRJTPYVJQFIKFRD-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.71
Rot. Bonds6

About ethyl 3-(3-chloro-4-methoxyanilino)propanoate

ethyl 3-(3-chloro-4-methoxyanilino)propanoate (PubChem CID 43174181) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-methoxyanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-methoxyanilino)propanoate
PubChem CID43174181
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Nameethyl 3-(3-chloro-4-methoxyanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-3-17-12(15)6-7-14-9-4-5-11(16-2)10(13)8-9/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyRJTPYVJQFIKFRD-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'}

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Related Compounds

ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
N-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylanilino)propanamide
CID 109035530
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
3-(3-chloro-4-methoxyanilino)-N-(4-ethoxyphenyl)propanamide
CID 109039023
3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline
CID 114471881
1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one
CID 109033534
3-(3-chloro-4-methoxyanilino)-N-(2-methoxyethyl)propanamide
CID 109015076
ethyl 3-(4-methylanilino)propanoate
CID 23052674
ethyl 3-(3,4-dibromoanilino)propanoate
CID 23052858
methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
CID 109039039
3-(3-chloro-4-methoxyanilino)-N-(2-ethylphenyl)propanamide
CID 109036116
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-methoxyanilino)propanoate?
The IUPAC name of ethyl 3-(3-chloro-4-methoxyanilino)propanoate (CID 43174181) is ethyl 3-(3-chloro-4-methoxyanilino)propanoate.
What is the SMILES notation for ethyl 3-(3-chloro-4-methoxyanilino)propanoate?
The canonical SMILES for ethyl 3-(3-chloro-4-methoxyanilino)propanoate is CCOC(=O)CCNc1ccc(OC)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-methoxyanilino)propanoate?
The InChIKey is RJTPYVJQFIKFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-3-17-12(15)6-7-14-9-4-5-11(16-2)10(13)8-9/h4-5,8,14H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(3-chloro-4-methoxyanilino)propanoate?
ethyl 3-(3-chloro-4-methoxyanilino)propanoate 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 ethyl 3-(3-chloro-4-methoxyanilino)propanoate is sourced from PubChem (CID 43174181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).