3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid

C13H18ClNO3 — CID 82318783

IUPAC3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1cc(C)c(Cl)cc1OC
InChIInChI=1S/C13H18ClNO3/c1-4-15(6-5-13(16)17)11-7-9(2)10(14)8-12(11)18-3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyTVWFNKYRSHUXRC-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.96
Rot. Bonds6

About 3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid

3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid (PubChem CID 82318783) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid
PubChem CID82318783
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1cc(C)c(Cl)cc1OC
InChIInChI=1S/C13H18ClNO3/c1-4-15(6-5-13(16)17)11-7-9(2)10(14)8-12(11)18-3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyTVWFNKYRSHUXRC-UHFFFAOYSA-N
XLogP2.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(4-chloro-2-methoxy-5-methylphenyl)-N'-ethylpropane-1,3-diamine
CID 28792490
3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid
CID 84754729
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one
CID 115235517
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
3-(N-acetyl-4-chloro-2-methoxy-5-methylanilino)-N-(2-ethylphenyl)propanamide
CID 113134472
3-(N-acetyl-4-chloro-2-methoxy-5-methylanilino)-N-(3-methoxypropyl)propanamide
CID 113134427
3-(N-acetyl-4-chloro-2-methoxy-5-methylanilino)-N-benzyl-N-methylpropanamide
CID 113134443
3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
CID 82319286
3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid
CID 20848120
3-(N-ethyl-2,3-dimethylanilino)propanoic acid
CID 82318760
N-[2-(N-acetyl-4-chloro-2-methoxy-5-methylanilino)ethyl]-2-phenoxyacetamide
CID 113063953

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid?
The IUPAC name of 3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid (CID 82318783) is 3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid.
What is the SMILES notation for 3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid?
The canonical SMILES for 3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid is CCN(CCC(=O)O)c1cc(C)c(Cl)cc1OC.
What is the InChIKey of 3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid?
The InChIKey is TVWFNKYRSHUXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-4-15(6-5-13(16)17)11-7-9(2)10(14)8-12(11)18-3/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid?
3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid is sourced from PubChem (CID 82318783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).