2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline

C11H15BrN2O2 — CID 104815090

IUPAC2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
SMILESCCC(C)Nc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C11H15BrN2O2/c1-4-8(3)13-10-6-11(14(15)16)7(2)5-9(10)12/h5-6,8,13H,4H2,1-3H3
InChIKeyJYYONFSEFWYJBK-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.88
Rot. Bonds4

About 2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline

2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline (PubChem CID 104815090) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
PubChem CID104815090
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
SMILESCCC(C)Nc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C11H15BrN2O2/c1-4-8(3)13-10-6-11(14(15)16)7(2)5-9(10)12/h5-6,8,13H,4H2,1-3H3
InChIKeyJYYONFSEFWYJBK-UHFFFAOYSA-N
XLogP3.88
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266
2-bromo-4-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 104815108
2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline
CID 104815065
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
CID 104814957
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
CID 103269521
2-bromo-N-butan-2-yl-5-chloro-4-methylaniline
CID 104722467
(2-bromo-4-methyl-5-nitrophenyl)cyanamide
CID 104815335
N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline
CID 113449716
2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 104815294
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 107570599

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline?
The IUPAC name of 2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline (CID 104815090) is 2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline?
The canonical SMILES for 2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline is CCC(C)Nc1cc([N+](=O)[O-])c(C)cc1Br.
What is the InChIKey of 2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline?
The InChIKey is JYYONFSEFWYJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-4-8(3)13-10-6-11(14(15)16)7(2)5-9(10)12/h5-6,8,13H,4H2,1-3H3.
What are the key properties of 2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline?
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline has a molecular weight of 287.16 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline is sourced from PubChem (CID 104815090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).