3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid

C16H25NO4 — CID 65062094

IUPAC3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)c1ccc(OC)cc1OC
InChIInChI=1S/C16H25NO4/c1-6-17(10-11(2)16(18)19)12(3)14-8-7-13(20-4)9-15(14)21-5/h7-9,11-12H,6,10H2,1-5H3,(H,18,19)
InChIKeySTJBNYFPZCGQQW-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.81
Rot. Bonds8

About 3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid

3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid (PubChem CID 65062094) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid
PubChem CID65062094
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)c1ccc(OC)cc1OC
InChIInChI=1S/C16H25NO4/c1-6-17(10-11(2)16(18)19)12(3)14-8-7-13(20-4)9-15(14)21-5/h7-9,11-12H,6,10H2,1-5H3,(H,18,19)
InChIKeySTJBNYFPZCGQQW-UHFFFAOYSA-N
XLogP2.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[1-(2-hydroxy-5-methoxyphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65061561
2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117321879
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
(1R)-1-(2,4-dimethoxyphenyl)-N,N-diethylethane-1,2-diamine
CID 93489442
3-[ethyl(1-naphthalen-1-ylethyl)amino]-2-methylpropanoic acid
CID 65060972
2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid
CID 116945062
3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65060726
3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82328647
3-(2,4-dimethoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953323
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
2,3-diamino-3-(2,4-dimethoxyphenyl)propanoic acid
CID 116942209
1-butan-2-yl-3-[1-(2,4-dimethoxyphenyl)ethyl]urea
CID 47216355

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid (CID 65062094) is 3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(C)c1ccc(OC)cc1OC.
What is the InChIKey of 3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is STJBNYFPZCGQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-17(10-11(2)16(18)19)12(3)14-8-7-13(20-4)9-15(14)21-5/h7-9,11-12H,6,10H2,1-5H3,(H,18,19).
What are the key properties of 3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid?
3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65062094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).