4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid

C12H15BrN2O3 — CID 103242986

IUPAC4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
SMILESCC(C)(NCc1ccc(C(=O)O)cc1Br)C(N)=O
InChIInChI=1S/C12H15BrN2O3/c1-12(2,11(14)18)15-6-8-4-3-7(10(16)17)5-9(8)13/h3-5,15H,6H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyXOAXNRYWRBCQIW-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.50
Rot. Bonds5

About 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid

4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid (PubChem CID 103242986) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid.

Molecular Properties

Compound Name4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
PubChem CID103242986
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
SMILESCC(C)(NCc1ccc(C(=O)O)cc1Br)C(N)=O
InChIInChI=1S/C12H15BrN2O3/c1-12(2,11(14)18)15-6-8-4-3-7(10(16)17)5-9(8)13/h3-5,15H,6H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyXOAXNRYWRBCQIW-UHFFFAOYSA-N
XLogP1.50
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic 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

3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
2-[(4-bromo-2-fluorophenyl)methylamino]-2-methylpropanamide
CID 61219784
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
CID 103236930
3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid
CID 103249521
3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid
CID 103248438
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249428

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid?
The IUPAC name of 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid (CID 103242986) is 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid.
What is the SMILES notation for 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid?
The canonical SMILES for 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid is CC(C)(NCc1ccc(C(=O)O)cc1Br)C(N)=O.
What is the InChIKey of 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid?
The InChIKey is XOAXNRYWRBCQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-12(2,11(14)18)15-6-8-4-3-7(10(16)17)5-9(8)13/h3-5,15H,6H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid?
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid has a molecular weight of 315.17 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid is sourced from PubChem (CID 103242986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).