tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate

C13H18BrN3O4 — CID 67293348

IUPACtert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O4/c1-13(2,3)21-12(18)16-7-6-15-10-5-4-9(14)8-11(10)17(19)20/h4-5,8,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyMWFGSFPOMLTOFL-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate

tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate (PubChem CID 67293348) has the molecular formula C13H18BrN3O4 and a molecular weight of 360.21 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
PubChem CID67293348
Molecular FormulaC13H18BrN3O4
Molecular Weight360.21 g/mol
Exact Mass359.05
IUPAC Nametert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O4/c1-13(2,3)21-12(18)16-7-6-15-10-5-4-9(14)8-11(10)17(19)20/h4-5,8,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyMWFGSFPOMLTOFL-UHFFFAOYSA-N
XLogP3.29
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate 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

tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
(4-bromo-2-nitroanilino) 2,2-dimethylpropanoate
CID 174629646
N-(4-bromo-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604592
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate (CID 67293348) is tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate?
The InChIKey is MWFGSFPOMLTOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4/c1-13(2,3)21-12(18)16-7-6-15-10-5-4-9(14)8-11(10)17(19)20/h4-5,8,15H,6-7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate?
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate has a molecular weight of 360.21 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate is sourced from PubChem (CID 67293348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).