4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid

C11H14BrNO3 — CID 117464771

IUPAC4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid
SMILESCOc1cccc(Br)c1C(N)CCC(=O)O
InChIInChI=1S/C11H14BrNO3/c1-16-9-4-2-3-7(12)11(9)8(13)5-6-10(14)15/h2-4,8H,5-6,13H2,1H3,(H,14,15)
InChIKeyRAONEXDWNGDJIW-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.32
Rot. Bonds5

About 4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid

4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid (PubChem CID 117464771) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid
PubChem CID117464771
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid
SMILESCOc1cccc(Br)c1C(N)CCC(=O)O
InChIInChI=1S/C11H14BrNO3/c1-16-9-4-2-3-7(12)11(9)8(13)5-6-10(14)15/h2-4,8H,5-6,13H2,1H3,(H,14,15)
InChIKeyRAONEXDWNGDJIW-UHFFFAOYSA-N
XLogP2.32
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 117361097
4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
CID 117385782
4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid
CID 117455404
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117350552
4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468254
4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 103440294
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117488968
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
(3R)-3-amino-3-(2,6-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171201207
(1S)-1-(2,6-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171220717

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid (CID 117464771) is 4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid is COc1cccc(Br)c1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid?
The InChIKey is RAONEXDWNGDJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-16-9-4-2-3-7(12)11(9)8(13)5-6-10(14)15/h2-4,8H,5-6,13H2,1H3,(H,14,15).
What are the key properties of 4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid?
4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117464771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).