2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline

C15H21BrN2O2 — CID 91681158

IUPAC2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
SMILESCCc1cc([N+](=O)[O-])cc(Br)c1N(C)C1CCCCC1
InChIInChI=1S/C15H21BrN2O2/c1-3-11-9-13(18(19)20)10-14(16)15(11)17(2)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3
InChIKeyNBWPVLNTBODBFB-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.69
Rot. Bonds4

About 2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline

2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline (PubChem CID 91681158) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
PubChem CID91681158
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
SMILESCCc1cc([N+](=O)[O-])cc(Br)c1N(C)C1CCCCC1
InChIInChI=1S/C15H21BrN2O2/c1-3-11-9-13(18(19)20)10-14(16)15(11)17(2)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3
InChIKeyNBWPVLNTBODBFB-UHFFFAOYSA-N
XLogP4.69
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.69
H-Bond Donors ≤ 50
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-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
CID 91681162
2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline
CID 91681157
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704
1-(2-bromo-6-ethyl-4-nitrophenyl)-2-methylpiperidine
CID 91681102
N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63318624
2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
CID 107084626
3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80782218
N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83021877
N-cyclohexyl-N-ethyl-3-hydrazinyl-5-nitroaniline
CID 80928455
5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine
CID 61374136
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
N-cyclohexyl-N-methyl-5-nitropyridin-1-ium-2-amine
CID 7747396

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline?
The IUPAC name of 2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline (CID 91681158) is 2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline?
The canonical SMILES for 2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline is CCc1cc([N+](=O)[O-])cc(Br)c1N(C)C1CCCCC1.
What is the InChIKey of 2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline?
The InChIKey is NBWPVLNTBODBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-3-11-9-13(18(19)20)10-14(16)15(11)17(2)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline?
2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline has a molecular weight of 341.25 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline is sourced from PubChem (CID 91681158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).