4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid

C12H15BrN2O5 — CID 103589419

IUPAC4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCOc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H15BrN2O5/c1-12(14-2,11(16)17)3-4-20-10-6-8(13)5-9(7-10)15(18)19/h5-7,14H,3-4H2,1-2H3,(H,16,17)
InChIKeyQFSLAZNNCUEBIQ-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.19
Rot. Bonds7

About 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid

4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid (PubChem CID 103589419) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
PubChem CID103589419
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCOc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H15BrN2O5/c1-12(14-2,11(16)17)3-4-20-10-6-8(13)5-9(7-10)15(18)19/h5-7,14H,3-4H2,1-2H3,(H,16,17)
InChIKeyQFSLAZNNCUEBIQ-UHFFFAOYSA-N
XLogP2.19
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic 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

4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 103589372
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 79843180
2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
CID 106807206
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 103588643
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
CID 103589421
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 103589349
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
CID 103589432

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid (CID 103589419) is 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid is CNC(C)(CCOc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid?
The InChIKey is QFSLAZNNCUEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-12(14-2,11(16)17)3-4-20-10-6-8(13)5-9(7-10)15(18)19/h5-7,14H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid?
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid has a molecular weight of 347.17 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 103589419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).