4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide

C13H20BrN3O — CID 82810214

IUPAC4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide
SMILESCN(CC(C)(C)CN)c1ccc(C(N)=O)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-13(2,7-15)8-17(3)11-5-4-9(12(16)18)6-10(11)14/h4-6H,7-8,15H2,1-3H3,(H2,16,18)
InChIKeyXZUQSCLZXZRARD-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.97
Rot. Bonds5

About 4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide

4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide (PubChem CID 82810214) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide.

Molecular Properties

Compound Name4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide
PubChem CID82810214
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide
SMILESCN(CC(C)(C)CN)c1ccc(C(N)=O)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-13(2,7-15)8-17(3)11-5-4-9(12(16)18)6-10(11)14/h4-6H,7-8,15H2,1-3H3,(H2,16,18)
InChIKeyXZUQSCLZXZRARD-UHFFFAOYSA-N
XLogP1.97
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone
CID 79387300
4-N-(3-amino-2,2-dimethylpropyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 119656143
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
4-[(3-amino-4-methylpentyl)-methylamino]-3-bromobenzamide
CID 82809011
4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3-methylbenzamide
CID 114484920
N'-(4-tert-butyl-2-methylphenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 115199944
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-fluorobenzamide
CID 79652666
4-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]benzamide
CID 79652029
2-(2-bromo-4-carbamoyl-N-ethylanilino)acetic acid
CID 82798099
2-[2-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid
CID 107425014
2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 82797977
4-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]benzamide;hydrochloride
CID 119991586

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide?
The IUPAC name of 4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide (CID 82810214) is 4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide.
What is the SMILES notation for 4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide?
The canonical SMILES for 4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide is CN(CC(C)(C)CN)c1ccc(C(N)=O)cc1Br.
What is the InChIKey of 4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide?
The InChIKey is XZUQSCLZXZRARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-13(2,7-15)8-17(3)11-5-4-9(12(16)18)6-10(11)14/h4-6H,7-8,15H2,1-3H3,(H2,16,18).
What are the key properties of 4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide?
4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide has a molecular weight of 314.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide is sourced from PubChem (CID 82810214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).