[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate

C13H17BrN2O3 — CID 89297635

IUPAC[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate
SMILESCNCC(=O)Nc1c(C)cc(COC(=O)Br)cc1C
InChIInChI=1S/C13H17BrN2O3/c1-8-4-10(7-19-13(14)18)5-9(2)12(8)16-11(17)6-15-3/h4-5,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyCFURMOPQZJKWLS-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.49
Rot. Bonds5

About [3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate

[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate (PubChem CID 89297635) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is [3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate
PubChem CID89297635
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate
SMILESCNCC(=O)Nc1c(C)cc(COC(=O)Br)cc1C
InChIInChI=1S/C13H17BrN2O3/c1-8-4-10(7-19-13(14)18)5-9(2)12(8)16-11(17)6-15-3/h4-5,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyCFURMOPQZJKWLS-UHFFFAOYSA-N
XLogP2.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze [3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate 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

[3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate
CID 89297637
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl acetate
CID 59656937
CID 89319204
CID 89319204
CID 89319261
CID 89319261
N-[3,5-bis(methoxymethyl)phenyl]-2-(methylamino)acetamide
CID 145028711
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
2-(methylamino)-N-(3,4,5-trifluorophenyl)acetamide
CID 62813194
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
2-(ethylamino)-N-(4-hydroxy-2,6-dimethylphenyl)acetamide
CID 67573843
N-(3-fluoro-5-methylphenyl)-2-(methylamino)acetamide
CID 79050421
N-(4-bromo-2,6-dimethylphenyl)-2-methoxyacetamide
CID 60794685

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate?
The IUPAC name of [3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate (CID 89297635) is [3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate.
What is the SMILES notation for [3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate?
The canonical SMILES for [3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate is CNCC(=O)Nc1c(C)cc(COC(=O)Br)cc1C.
What is the InChIKey of [3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate?
The InChIKey is CFURMOPQZJKWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8-4-10(7-19-13(14)18)5-9(2)12(8)16-11(17)6-15-3/h4-5,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of [3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate?
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate has a molecular weight of 329.19 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate is sourced from PubChem (CID 89297635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).