3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid

C14H20ClNO4 — CID 20985106

IUPAC3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)cc(Cl)c1OCCN(C)C
InChIInChI=1S/C14H20ClNO4/c1-16(2)6-7-20-14-11(15)8-10(4-5-13(17)18)9-12(14)19-3/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeySCGGBSAKJLTOQA-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.31
Rot. Bonds8

About 3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid

3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid (PubChem CID 20985106) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid
PubChem CID20985106
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)cc(Cl)c1OCCN(C)C
InChIInChI=1S/C14H20ClNO4/c1-16(2)6-7-20-14-11(15)8-10(4-5-13(17)18)9-12(14)19-3/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeySCGGBSAKJLTOQA-UHFFFAOYSA-N
XLogP2.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
CID 20990343
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 22686186
[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanol
CID 28898258
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800
2-[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]-N,N-dimethylacetamide
CID 28898382
2-[2-chloro-4-[[3-(dimethylamino)propylamino]methyl]-6-methoxyphenoxy]acetamide;dihydrochloride
CID 17293104
[3-bromo-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methanol
CID 43622685
4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
CID 117369145

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid (CID 20985106) is 3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid is COc1cc(CCC(=O)O)cc(Cl)c1OCCN(C)C.
What is the InChIKey of 3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid?
The InChIKey is SCGGBSAKJLTOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-16(2)6-7-20-14-11(15)8-10(4-5-13(17)18)9-12(14)19-3/h8-9H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid?
3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid has a molecular weight of 301.77 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid is sourced from PubChem (CID 20985106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).