4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide

C13H17BrN2O2 — CID 114014417

IUPAC4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C(C)Br)cc1
InChIInChI=1S/C13H17BrN2O2/c1-9(14)13(18)16(3)8-10-4-6-11(7-5-10)12(17)15-2/h4-7,9H,8H2,1-3H3,(H,15,17)
InChIKeyNEGYIMDHGLZSOJ-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.79
Rot. Bonds4

About 4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide

4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide (PubChem CID 114014417) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide
PubChem CID114014417
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C(C)Br)cc1
InChIInChI=1S/C13H17BrN2O2/c1-9(14)13(18)16(3)8-10-4-6-11(7-5-10)12(17)15-2/h4-7,9H,8H2,1-3H3,(H,15,17)
InChIKeyNEGYIMDHGLZSOJ-UHFFFAOYSA-N
XLogP1.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 54871424
2-chloro-N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]benzamide
CID 8965792
4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide
CID 54875292
4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
CID 60699252
benzyl N-[(2S)-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxopropan-2-yl]carbamate
CID 8965653
N-methyl-4-[[methyl-[(2R)-2-phenoxybutanoyl]amino]methyl]benzamide
CID 8965470
N-methyl-4-[[methyl-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]methyl]benzamide
CID 94821305
N-methyl-4-[[methyl-[(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]methyl]benzamide
CID 32881882
4-[[3-(carbamoylamino)propanoyl-methylamino]methyl]-N-methylbenzamide
CID 8967214
N-methyl-4-[[methyl-[(1R,2R)-2-methylcyclopropanecarbonyl]amino]methyl]benzamide
CID 8964688
2-bromo-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]furan-3-carboxamide
CID 106853464
N-methyl-4-[[methyl-[(2R,3S)-3-methylsulfonylbutan-2-yl]amino]methyl]benzamide
CID 95625981

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide (CID 114014417) is 4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)C(C)Br)cc1.
What is the InChIKey of 4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide?
The InChIKey is NEGYIMDHGLZSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(14)13(18)16(3)8-10-4-6-11(7-5-10)12(17)15-2/h4-7,9H,8H2,1-3H3,(H,15,17).
What are the key properties of 4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide?
4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide has a molecular weight of 313.20 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 114014417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).