2-bromo-N-(2-ethylbutyl)-4-nitroaniline

C12H17BrN2O2 — CID 43742267

IUPAC2-bromo-N-(2-ethylbutyl)-4-nitroaniline
SMILESCCC(CC)CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-3-9(4-2)8-14-12-6-5-10(15(16)17)7-11(12)13/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyOGFKIYXCAAUMTM-UHFFFAOYSA-N
MW301.18 g/mol
LogP4.21
Rot. Bonds6

About 2-bromo-N-(2-ethylbutyl)-4-nitroaniline

2-bromo-N-(2-ethylbutyl)-4-nitroaniline (PubChem CID 43742267) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-bromo-N-(2-ethylbutyl)-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(2-ethylbutyl)-4-nitroaniline
PubChem CID43742267
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-bromo-N-(2-ethylbutyl)-4-nitroaniline
SMILESCCC(CC)CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-3-9(4-2)8-14-12-6-5-10(15(16)17)7-11(12)13/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyOGFKIYXCAAUMTM-UHFFFAOYSA-N
XLogP4.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 54.21
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

3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
CID 81073272
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
2-bromo-N-(2-ethoxypropyl)-4-nitroaniline
CID 115658151
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
N-(2-bromo-4-nitrophenyl)ethanesulfonamide
CID 60642817
2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline
CID 115658462
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethylbutyl)-4-nitroaniline?
The IUPAC name of 2-bromo-N-(2-ethylbutyl)-4-nitroaniline (CID 43742267) is 2-bromo-N-(2-ethylbutyl)-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-(2-ethylbutyl)-4-nitroaniline?
The canonical SMILES for 2-bromo-N-(2-ethylbutyl)-4-nitroaniline is CCC(CC)CNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-(2-ethylbutyl)-4-nitroaniline?
The InChIKey is OGFKIYXCAAUMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-3-9(4-2)8-14-12-6-5-10(15(16)17)7-11(12)13/h5-7,9,14H,3-4,8H2,1-2H3.
What are the key properties of 2-bromo-N-(2-ethylbutyl)-4-nitroaniline?
2-bromo-N-(2-ethylbutyl)-4-nitroaniline has a molecular weight of 301.18 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethylbutyl)-4-nitroaniline is sourced from PubChem (CID 43742267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).