2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid

C14H20BrNO4 — CID 61024269

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
SMILESCCC(C)NC(C(=O)O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H20BrNO4/c1-5-8(2)16-13(14(17)18)9-6-11(19-3)12(20-4)7-10(9)15/h6-8,13,16H,5H2,1-4H3,(H,17,18)
InChIKeyLJQWZJXJWJWIDF-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.98
Rot. Bonds7

About 2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid

2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid (PubChem CID 61024269) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
PubChem CID61024269
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
SMILESCCC(C)NC(C(=O)O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H20BrNO4/c1-5-8(2)16-13(14(17)18)9-6-11(19-3)12(20-4)7-10(9)15/h6-8,13,16H,5H2,1-4H3,(H,17,18)
InChIKeyLJQWZJXJWJWIDF-UHFFFAOYSA-N
XLogP2.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
CID 83223781
2-(butan-2-ylamino)-2-(2-ethylphenyl)acetic acid
CID 62414694
methyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61024813
[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 43032140
2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid
CID 175668604
2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511
2-(ethylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 43753940
2-(butan-2-ylamino)-2-(2,5-dimethylphenyl)acetic acid
CID 54977951
methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 62366681
ethyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61023762
2-bromo-N-butan-2-yl-4,5-dimethoxyaniline
CID 115929935
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid (CID 61024269) is 2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid is CCC(C)NC(C(=O)O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid?
The InChIKey is LJQWZJXJWJWIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-5-8(2)16-13(14(17)18)9-6-11(19-3)12(20-4)7-10(9)15/h6-8,13,16H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid?
2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid has a molecular weight of 346.22 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid is sourced from PubChem (CID 61024269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).