2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid

C15H22BrNO3 — CID 115961506

IUPAC2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
SMILESCc1cc(Br)cc(CNCC(C)C)c1OC(C)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-9(2)7-17-8-12-6-13(16)5-10(3)14(12)20-11(4)15(18)19/h5-6,9,11,17H,7-8H2,1-4H3,(H,18,19)
InChIKeyUCOMGVLCCXFNRU-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.36
Rot. Bonds7

About 2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid

2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid (PubChem CID 115961506) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
PubChem CID115961506
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
SMILESCc1cc(Br)cc(CNCC(C)C)c1OC(C)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-9(2)7-17-8-12-6-13(16)5-10(3)14(12)20-11(4)15(18)19/h5-6,9,11,17H,7-8H2,1-4H3,(H,18,19)
InChIKeyUCOMGVLCCXFNRU-UHFFFAOYSA-N
XLogP3.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63061683
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 112620396
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid
CID 115962678
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 115961499
N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 112620401
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 115961088
N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine
CID 115961171
2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961702
2-[2-bromo-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63057169
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961768

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid (CID 115961506) is 2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid is Cc1cc(Br)cc(CNCC(C)C)c1OC(C)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid?
The InChIKey is UCOMGVLCCXFNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-9(2)7-17-8-12-6-13(16)5-10(3)14(12)20-11(4)15(18)19/h5-6,9,11,17H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid?
2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid has a molecular weight of 344.25 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 115961506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).