N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline

C15H22N2O3 — CID 106872073

IUPACN-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline
SMILESCOC1CCCC(Nc2cc(C)c([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C15H22N2O3/c1-10-8-15(17(18)19)11(2)7-14(10)16-12-5-4-6-13(9-12)20-3/h7-8,12-13,16H,4-6,9H2,1-3H3
InChIKeySDKIRGCSYJJNMB-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.58
Rot. Bonds4

About N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline

N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline (PubChem CID 106872073) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline.

Molecular Properties

Compound NameN-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline
PubChem CID106872073
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline
SMILESCOC1CCCC(Nc2cc(C)c([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C15H22N2O3/c1-10-8-15(17(18)19)11(2)7-14(10)16-12-5-4-6-13(9-12)20-3/h7-8,12-13,16H,4-6,9H2,1-3H3
InChIKeySDKIRGCSYJJNMB-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(3-cyclopropylcyclohexyl)-2,5-dimethyl-4-nitroaniline
CID 103145183
N-(2,5-dimethyl-4-nitrophenyl)-1-methylazepan-4-amine
CID 103144841
N-(3-methoxycyclohexyl)-3-methyl-5-nitropyridin-2-amine
CID 133399425
2-methoxy-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826250
2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826236
N-(2,5-dimethyl-4-nitrophenyl)azetidin-3-amine
CID 103144891
N-(3-methoxycyclohexyl)-2-methyl-5-methylsulfonylaniline
CID 106871684
N-(3-methoxycyclohexyl)-5-nitroquinolin-8-amine
CID 133399168
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
5-bromo-4-fluoro-N-(3-methoxycyclohexyl)-2-methylaniline
CID 107591263
2,5-dimethyl-4-nitro-N-(4-propylcyclohexyl)aniline
CID 103145164
3-[(3-methoxycyclohexyl)amino]-4-methylbenzenesulfonamide
CID 106871906

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline?
The IUPAC name of N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline (CID 106872073) is N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline.
What is the SMILES notation for N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline?
The canonical SMILES for N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline is COC1CCCC(Nc2cc(C)c([N+](=O)[O-])cc2C)C1.
What is the InChIKey of N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline?
The InChIKey is SDKIRGCSYJJNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-8-15(17(18)19)11(2)7-14(10)16-12-5-4-6-13(9-12)20-3/h7-8,12-13,16H,4-6,9H2,1-3H3.
What are the key properties of N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline?
N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline has a molecular weight of 278.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxycyclohexyl)-2,5-dimethyl-4-nitroaniline is sourced from PubChem (CID 106872073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).