3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide

C13H18BrN3O3 — CID 115714898

IUPAC3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-13(2,3)16-12(18)6-7-15-10-8-9(14)4-5-11(10)17(19)20/h4-5,8,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyWINDMMYWOYRNFS-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.07
Rot. Bonds5

About 3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide

3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide (PubChem CID 115714898) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
PubChem CID115714898
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-13(2,3)16-12(18)6-7-15-10-8-9(14)4-5-11(10)17(19)20/h4-5,8,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyWINDMMYWOYRNFS-UHFFFAOYSA-N
XLogP3.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.07
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'}

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Related Compounds

3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide
CID 114381505
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 133368808
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
5-bromo-2-nitro-N-pent-3-ynylaniline
CID 116644467
2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430104
2-(5-bromo-2-nitroanilino)ethanesulfonamide
CID 65341959
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
5-bromo-N-hex-5-ynyl-2-nitroaniline
CID 103780127

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide?
The IUPAC name of 3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide (CID 115714898) is 3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide.
What is the SMILES notation for 3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide?
The canonical SMILES for 3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide is CC(C)(C)NC(=O)CCNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide?
The InChIKey is WINDMMYWOYRNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-13(2,3)16-12(18)6-7-15-10-8-9(14)4-5-11(10)17(19)20/h4-5,8,15H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide?
3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide has a molecular weight of 344.21 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide is sourced from PubChem (CID 115714898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).