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

C14H20BrN3O4 — CID 103388887

IUPACtert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H20BrN3O4/c1-9(8-16-13(19)22-14(2,3)4)17-12-6-5-10(18(20)21)7-11(12)15/h5-7,9,17H,8H2,1-4H3,(H,16,19)
InChIKeyVJHRIYOCVSXNPF-UHFFFAOYSA-N
MW374.24 g/mol
LogP3.68
Rot. Bonds5

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

tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate (PubChem CID 103388887) has the molecular formula C14H20BrN3O4 and a molecular weight of 374.24 g/mol. Its IUPAC name is tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
PubChem CID103388887
Molecular FormulaC14H20BrN3O4
Molecular Weight374.24 g/mol
Exact Mass373.06
IUPAC Nametert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H20BrN3O4/c1-9(8-16-13(19)22-14(2,3)4)17-12-6-5-10(18(20)21)7-11(12)15/h5-7,9,17H,8H2,1-4H3,(H,16,19)
InChIKeyVJHRIYOCVSXNPF-UHFFFAOYSA-N
XLogP3.68
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
CID 103388556
tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate
CID 103388940
tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate
CID 103388184
tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
CID 107632654
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate (CID 103388887) is tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate?
The InChIKey is VJHRIYOCVSXNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O4/c1-9(8-16-13(19)22-14(2,3)4)17-12-6-5-10(18(20)21)7-11(12)15/h5-7,9,17H,8H2,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate?
tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate has a molecular weight of 374.24 g/mol, XLogP of 3.68, 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-(2-bromo-4-nitroanilino)propyl]carbamate is sourced from PubChem (CID 103388887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).