N-(2,3-dimethylcyclohexyl)-2-nitroaniline

C14H20N2O2 — CID 43078427

IUPACN-(2,3-dimethylcyclohexyl)-2-nitroaniline
SMILESCC1CCCC(Nc2ccccc2[N+](=O)[O-])C1C
InChIInChI=1S/C14H20N2O2/c1-10-6-5-8-12(11(10)2)15-13-7-3-4-9-14(13)16(17)18/h3-4,7,9-12,15H,5-6,8H2,1-2H3
InChIKeyXGOUAEIVMQXQOY-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.83
Rot. Bonds3

About N-(2,3-dimethylcyclohexyl)-2-nitroaniline

N-(2,3-dimethylcyclohexyl)-2-nitroaniline (PubChem CID 43078427) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-nitroaniline
PubChem CID43078427
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-nitroaniline
SMILESCC1CCCC(Nc2ccccc2[N+](=O)[O-])C1C
InChIInChI=1S/C14H20N2O2/c1-10-6-5-8-12(11(10)2)15-13-7-3-4-9-14(13)16(17)18/h3-4,7,9-12,15H,5-6,8H2,1-2H3
InChIKeyXGOUAEIVMQXQOY-UHFFFAOYSA-N
XLogP3.83
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.83
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

4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 65341865
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine
CID 11938982
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine
CID 106748927
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471178
1,2,5-trimethyl-N-(2-nitrophenyl)piperidin-4-amine
CID 43718239
(1R,2R,6R,7R)-4-[4-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775356
N-(2,3-dimethylcyclohexyl)-2-(trifluoromethyl)aniline
CID 63536597
[2-[(2,3-dimethylcyclohexyl)amino]phenyl]methanol
CID 64762855
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-nitroaniline?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-nitroaniline (CID 43078427) is N-(2,3-dimethylcyclohexyl)-2-nitroaniline.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-nitroaniline?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-nitroaniline is CC1CCCC(Nc2ccccc2[N+](=O)[O-])C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-nitroaniline?
The InChIKey is XGOUAEIVMQXQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-6-5-8-12(11(10)2)15-13-7-3-4-9-14(13)16(17)18/h3-4,7,9-12,15H,5-6,8H2,1-2H3.
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-nitroaniline?
N-(2,3-dimethylcyclohexyl)-2-nitroaniline has a molecular weight of 248.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-nitroaniline is sourced from PubChem (CID 43078427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).