4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid

C15H23NO4 — CID 65233704

IUPAC4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid
SMILESCCNC(C)(CC(=O)O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H23NO4/c1-5-16-15(2,10-14(17)18)9-11-6-7-12(19-3)13(8-11)20-4/h6-8,16H,5,9-10H2,1-4H3,(H,17,18)
InChIKeyHQRUWFGSACATFR-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.09
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid

4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid (PubChem CID 65233704) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid
PubChem CID65233704
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid
SMILESCCNC(C)(CC(=O)O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H23NO4/c1-5-16-15(2,10-14(17)18)9-11-6-7-12(19-3)13(8-11)20-4/h6-8,16H,5,9-10H2,1-4H3,(H,17,18)
InChIKeyHQRUWFGSACATFR-UHFFFAOYSA-N
XLogP2.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethylamino)-4-(2-methoxyphenyl)-3-methylbutanoic acid
CID 65233656
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
3-(3,4-dimethoxyphenyl)-N-ethyl-1,1,1-trifluoro-2-methylpropan-2-amine
CID 66204548
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265256
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
3-(3,4-dimethoxyphenyl)-3-methyl-4-oxopentanoic acid
CID 59956314
4-[[3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]butanoic acid
CID 122022063
4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid
CID 79366258
3-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1-hydroxy-1-methylurea
CID 15675512

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid (CID 65233704) is 4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid is CCNC(C)(CC(=O)O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid?
The InChIKey is HQRUWFGSACATFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-16-15(2,10-14(17)18)9-11-6-7-12(19-3)13(8-11)20-4/h6-8,16H,5,9-10H2,1-4H3,(H,17,18).
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid?
4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid is sourced from PubChem (CID 65233704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).