N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline

C15H22N2O3 — CID 43717852

IUPACN-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NC2C(C)CCCC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-10-5-4-6-11(2)15(10)16-13-8-7-12(20-3)9-14(13)17(18)19/h7-11,15-16H,4-6H2,1-3H3
InChIKeyDCZORZUZNFPCEV-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.84
Rot. Bonds4

About N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline

N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline (PubChem CID 43717852) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline
PubChem CID43717852
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NC2C(C)CCCC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-10-5-4-6-11(2)15(10)16-13-8-7-12(20-3)9-14(13)17(18)19/h7-11,15-16H,4-6H2,1-3H3
InChIKeyDCZORZUZNFPCEV-UHFFFAOYSA-N
XLogP3.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline
CID 65044475
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43081409
4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid
CID 66238912
2-amino-N-(4-methoxy-2-nitrophenyl)cyclopentane-1-carboxamide
CID 64823152
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625912
4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
CID 60780992
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline?
The IUPAC name of N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline (CID 43717852) is N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline?
The canonical SMILES for N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline is COc1ccc(NC2C(C)CCCC2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline?
The InChIKey is DCZORZUZNFPCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-5-4-6-11(2)15(10)16-13-8-7-12(20-3)9-14(13)17(18)19/h7-11,15-16H,4-6H2,1-3H3.
What are the key properties of N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline?
N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline has a molecular weight of 278.35 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline is sourced from PubChem (CID 43717852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).