4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide

C14H19BrN2O2 — CID 54875292

IUPAC4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide
SMILESCC(C)C(Br)C(=O)N(C)Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H19BrN2O2/c1-9(2)12(15)14(19)17(3)8-10-4-6-11(7-5-10)13(16)18/h4-7,9,12H,8H2,1-3H3,(H2,16,18)
InChIKeyFJLTZLCPPCPIEV-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.16
Rot. Bonds5

About 4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide

4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide (PubChem CID 54875292) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide.

Molecular Properties

Compound Name4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide
PubChem CID54875292
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide
SMILESCC(C)C(Br)C(=O)N(C)Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H19BrN2O2/c1-9(2)12(15)14(19)17(3)8-10-4-6-11(7-5-10)13(16)18/h4-7,9,12H,8H2,1-3H3,(H2,16,18)
InChIKeyFJLTZLCPPCPIEV-UHFFFAOYSA-N
XLogP2.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.16
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

2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 43211718
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 114014417
4-[[(2-chloroacetyl)-methylamino]methyl]benzamide
CID 60812217
4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 62733184
4-[[(4-aminobenzoyl)-methylamino]methyl]benzamide
CID 60940099
4-[[(4-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 47129744
N-[[4-(aminomethyl)phenyl]methyl]-N,2-dimethylpropanamide
CID 60921311
4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 54871424
(2S)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 61146195
(2R)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 78973192
5-bromo-N-[(4-carbamoylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 38362636

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide?
The IUPAC name of 4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide (CID 54875292) is 4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide.
What is the SMILES notation for 4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide?
The canonical SMILES for 4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide is CC(C)C(Br)C(=O)N(C)Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide?
The InChIKey is FJLTZLCPPCPIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9(2)12(15)14(19)17(3)8-10-4-6-11(7-5-10)13(16)18/h4-7,9,12H,8H2,1-3H3,(H2,16,18).
What are the key properties of 4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide?
4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide has a molecular weight of 327.22 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide is sourced from PubChem (CID 54875292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).