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

C14H19BrN2O2 — CID 91681157

IUPAC2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline
SMILESCCc1cc([N+](=O)[O-])cc(Br)c1NC1CCCCC1
InChIInChI=1S/C14H19BrN2O2/c1-2-10-8-12(17(18)19)9-13(15)14(10)16-11-6-4-3-5-7-11/h8-9,11,16H,2-7H2,1H3
InChIKeyBAIPQNFFMNEVBU-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.66
Rot. Bonds4

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

2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline (PubChem CID 91681157) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline
PubChem CID91681157
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline
SMILESCCc1cc([N+](=O)[O-])cc(Br)c1NC1CCCCC1
InChIInChI=1S/C14H19BrN2O2/c1-2-10-8-12(17(18)19)9-13(15)14(10)16-11-6-4-3-5-7-11/h8-9,11,16H,2-7H2,1H3
InChIKeyBAIPQNFFMNEVBU-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
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-6-chloro-N-cyclohexyl-4-nitroaniline
CID 50879522
2-bromo-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
CID 91681158
3-bromo-N-cyclohexyl-5-nitropyridin-2-amine
CID 79535138
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
1-(2-bromo-6-ethyl-4-nitrophenyl)-2-methylpiperidine
CID 91681102
2,6-dibromo-N-methyl-4-nitroaniline
CID 67155784
4-bromo-N-cyclohexyl-2-methoxy-6-nitroaniline
CID 118338125
methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate
CID 47807843
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline?
The IUPAC name of 2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline (CID 91681157) is 2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline?
The canonical SMILES for 2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline is CCc1cc([N+](=O)[O-])cc(Br)c1NC1CCCCC1.
What is the InChIKey of 2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline?
The InChIKey is BAIPQNFFMNEVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-2-10-8-12(17(18)19)9-13(15)14(10)16-11-6-4-3-5-7-11/h8-9,11,16H,2-7H2,1H3.
What are the key properties of 2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline?
2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline has a molecular weight of 327.22 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyclohexyl-6-ethyl-4-nitroaniline is sourced from PubChem (CID 91681157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).