2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline

C12H17BrN2O2 — CID 113456261

IUPAC2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-4-9(5-2)14-11-7-12(15(16)17)8(3)6-10(11)13/h6-7,9,14H,4-5H2,1-3H3
InChIKeyOVJZXFRSBHVCGM-UHFFFAOYSA-N
MW301.18 g/mol
LogP4.27
Rot. Bonds5

About 2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline

2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline (PubChem CID 113456261) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline.

Molecular Properties

Compound Name2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
PubChem CID113456261
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-4-9(5-2)14-11-7-12(15(16)17)8(3)6-10(11)13/h6-7,9,14H,4-5H2,1-3H3
InChIKeyOVJZXFRSBHVCGM-UHFFFAOYSA-N
XLogP4.27
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.27
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-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
CID 103269521
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
2-bromo-4-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 104815108
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
CID 104814957
(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
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline?
The IUPAC name of 2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline (CID 113456261) is 2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline.
What is the SMILES notation for 2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline?
The canonical SMILES for 2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline is CCC(CC)Nc1cc([N+](=O)[O-])c(C)cc1Br.
What is the InChIKey of 2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline?
The InChIKey is OVJZXFRSBHVCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-4-9(5-2)14-11-7-12(15(16)17)8(3)6-10(11)13/h6-7,9,14H,4-5H2,1-3H3.
What are the key properties of 2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline?
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline has a molecular weight of 301.18 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline is sourced from PubChem (CID 113456261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).