3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide

C18H20BrN3O3 — CID 112840986

IUPAC3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CNc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20BrN3O3/c1-3-12(2)21-18(23)14-6-4-5-13(9-14)11-20-16-8-7-15(19)10-17(16)22(24)25/h4-10,12,20H,3,11H2,1-2H3,(H,21,23)
InChIKeyGEOVYUXTKSZAJN-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.50
Rot. Bonds7

About 3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide

3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide (PubChem CID 112840986) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide
PubChem CID112840986
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CNc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20BrN3O3/c1-3-12(2)21-18(23)14-6-4-5-13(9-14)11-20-16-8-7-15(19)10-17(16)22(24)25/h4-10,12,20H,3,11H2,1-2H3,(H,21,23)
InChIKeyGEOVYUXTKSZAJN-UHFFFAOYSA-N
XLogP4.50
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide 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

4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
2-[3-[(4-bromo-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312469
4-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-chlorobenzamide
CID 55868767
3-(bromomethyl)-N-butan-2-ylbenzamide
CID 82109543
N-[(2S)-butan-2-yl]-3-[[[(2R,3S)-3-methylpentan-2-yl]amino]methyl]benzamide
CID 97321825
4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide
CID 55680906
5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 55798246
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide?
The IUPAC name of 3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide (CID 112840986) is 3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide.
What is the SMILES notation for 3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide?
The canonical SMILES for 3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1cccc(CNc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide?
The InChIKey is GEOVYUXTKSZAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-3-12(2)21-18(23)14-6-4-5-13(9-14)11-20-16-8-7-15(19)10-17(16)22(24)25/h4-10,12,20H,3,11H2,1-2H3,(H,21,23).
What are the key properties of 3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide?
3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide has a molecular weight of 406.28 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide is sourced from PubChem (CID 112840986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).