N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide

C12H15BrN2O2 — CID 79466852

IUPACN-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCC(N)=O)cc1Br
InChIInChI=1S/C12H15BrN2O2/c1-8-4-5-9(7-10(8)13)12(17)15-6-2-3-11(14)16/h4-5,7H,2-3,6H2,1H3,(H2,14,16)(H,15,17)
InChIKeyAXCHTYIPDHBDAN-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.75
Rot. Bonds5

About N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide

N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide (PubChem CID 79466852) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
PubChem CID79466852
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC NameN-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCC(N)=O)cc1Br
InChIInChI=1S/C12H15BrN2O2/c1-8-4-5-9(7-10(8)13)12(17)15-6-2-3-11(14)16/h4-5,7H,2-3,6H2,1H3,(H2,14,16)(H,15,17)
InChIKeyAXCHTYIPDHBDAN-UHFFFAOYSA-N
XLogP1.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide 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

N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide
CID 103896326
4-amino-N-(5-amino-5-oxopentyl)-3-methylbenzamide
CID 106233185
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
2-[(3-bromo-4-methylbenzoyl)amino]ethyl carbamate
CID 83203375
3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide
CID 79466574
3-bromo-4-methyl-N-(2-sulfamoylethyl)benzamide
CID 71982585
N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide
CID 81449301
N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285495
3-bromo-N-[2-(ethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 119508624
3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 79465134

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide (CID 79466852) is N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide is Cc1ccc(C(=O)NCCCC(N)=O)cc1Br.
What is the InChIKey of N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide?
The InChIKey is AXCHTYIPDHBDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-8-4-5-9(7-10(8)13)12(17)15-6-2-3-11(14)16/h4-5,7H,2-3,6H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide?
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide has a molecular weight of 299.17 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide is sourced from PubChem (CID 79466852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).