4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid

C14H21NO4 — CID 117421697

IUPAC4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid
SMILESCOc1cc(N(C)C)c(OC)cc1CCCC(=O)O
InChIInChI=1S/C14H21NO4/c1-15(2)11-9-12(18-3)10(8-13(11)19-4)6-5-7-14(16)17/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyCQAVUEMKDIQUPH-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.18
Rot. Bonds7

About 4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid

4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid (PubChem CID 117421697) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid
PubChem CID117421697
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid
SMILESCOc1cc(N(C)C)c(OC)cc1CCCC(=O)O
InChIInChI=1S/C14H21NO4/c1-15(2)11-9-12(18-3)10(8-13(11)19-4)6-5-7-14(16)17/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyCQAVUEMKDIQUPH-UHFFFAOYSA-N
XLogP2.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 117340504
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
4-(2,5-dimethoxy-4-piperidin-1-ylphenyl)butanoic acid
CID 117492352
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid
CID 117389021
5-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 93185741
6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid
CID 22910786
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
CID 117433758
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid
CID 117470028

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid?
The IUPAC name of 4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid (CID 117421697) is 4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid?
The canonical SMILES for 4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid is COc1cc(N(C)C)c(OC)cc1CCCC(=O)O.
What is the InChIKey of 4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid?
The InChIKey is CQAVUEMKDIQUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-15(2)11-9-12(18-3)10(8-13(11)19-4)6-5-7-14(16)17/h8-9H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid?
4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid is sourced from PubChem (CID 117421697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).