4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline

C14H19BrN2O2 — CID 79767906

IUPAC4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C14H19BrN2O2/c1-10(11-5-3-2-4-6-11)16-12-7-8-13(15)14(9-12)17(18)19/h7-11,16H,2-6H2,1H3
InChIKeyUWABACOBSGOTDQ-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.74
Rot. Bonds4

About 4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline

4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline (PubChem CID 79767906) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline
PubChem CID79767906
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C14H19BrN2O2/c1-10(11-5-3-2-4-6-11)16-12-7-8-13(15)14(9-12)17(18)19/h7-11,16H,2-6H2,1H3
InChIKeyUWABACOBSGOTDQ-UHFFFAOYSA-N
XLogP4.74
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.74
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-chloro-N-(1-cyclohexylethyl)-4-nitroaniline
CID 82864806
4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
CID 62407561
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 79767678
3-bromo-N-(1-cyclohexylethyl)-4-methylaniline
CID 55192209
4-bromo-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79767439
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
3-bromo-N-(1-cyclohexylethyl)-4-fluoroaniline
CID 113451928
2-bromo-4-(1-cyclohexylethylamino)benzonitrile
CID 107276282
1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea
CID 115766145
4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62911788

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline?
The IUPAC name of 4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline (CID 79767906) is 4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline?
The canonical SMILES for 4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline is CC(Nc1ccc(Br)c([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of 4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline?
The InChIKey is UWABACOBSGOTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10(11-5-3-2-4-6-11)16-12-7-8-13(15)14(9-12)17(18)19/h7-11,16H,2-6H2,1H3.
What are the key properties of 4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline?
4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline has a molecular weight of 327.22 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline is sourced from PubChem (CID 79767906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).