5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide

C12H16BrN3O2 — CID 114167042

IUPAC5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide
SMILESCC(C)(CNC(=O)c1cc(N)ccc1Br)C(N)=O
InChIInChI=1S/C12H16BrN3O2/c1-12(2,11(15)18)6-16-10(17)8-5-7(14)3-4-9(8)13/h3-5H,6,14H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyVFXTWRPLAWYLSC-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.27
Rot. Bonds4

About 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide

5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide (PubChem CID 114167042) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide.

Molecular Properties

Compound Name5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide
PubChem CID114167042
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide
SMILESCC(C)(CNC(=O)c1cc(N)ccc1Br)C(N)=O
InChIInChI=1S/C12H16BrN3O2/c1-12(2,11(15)18)6-16-10(17)8-5-7(14)3-4-9(8)13/h3-5H,6,14H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyVFXTWRPLAWYLSC-UHFFFAOYSA-N
XLogP1.27
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromo-4-chlorobenzamide
CID 113257326
2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-5-hydroxybenzamide
CID 106274538
5-amino-2-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211065
5-amino-2-bromo-N-(2,3-dimethylbutyl)benzamide
CID 64568794
3-[[2-(4-aminophenyl)acetyl]amino]-2,2-dimethylpropanamide
CID 103809503
N-(2-amino-2-methylpropyl)-2-bromo-5-fluorobenzamide
CID 81483150
5-amino-2-bromo-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 65104033
5-amino-2-bromo-N-(1-hydroxy-2-methylbutan-2-yl)benzamide
CID 64549076
methyl 3-[(5-amino-2-methylbenzoyl)amino]-2,2-dimethylpropanoate
CID 120633675
5-amino-2-bromo-N-[(2-ethylphenyl)methyl]benzamide
CID 64682347
5-amino-2-bromo-N-(2,3-dimethoxypropyl)benzamide
CID 114098924
5-amino-2-chloro-N-(2,2-dimethylpropyl)benzamide
CID 61166278

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide?
The IUPAC name of 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide (CID 114167042) is 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide.
What is the SMILES notation for 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide?
The canonical SMILES for 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide is CC(C)(CNC(=O)c1cc(N)ccc1Br)C(N)=O.
What is the InChIKey of 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide?
The InChIKey is VFXTWRPLAWYLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-12(2,11(15)18)6-16-10(17)8-5-7(14)3-4-9(8)13/h3-5H,6,14H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide?
5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide has a molecular weight of 314.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide is sourced from PubChem (CID 114167042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).