N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline

C16H24N2O2 — CID 104757636

IUPACN-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC1CCC(C)(C)CC1
InChIInChI=1S/C16H24N2O2/c1-11-9-12(2)15(18(19)20)10-14(11)17-13-5-7-16(3,4)8-6-13/h9-10,13,17H,5-8H2,1-4H3
InChIKeyMYEUNEIIKNHZJB-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.59
Rot. Bonds3

About N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline

N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline (PubChem CID 104757636) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline
PubChem CID104757636
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC NameN-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC1CCC(C)(C)CC1
InChIInChI=1S/C16H24N2O2/c1-11-9-12(2)15(18(19)20)10-14(11)17-13-5-7-16(3,4)8-6-13/h9-10,13,17H,5-8H2,1-4H3
InChIKeyMYEUNEIIKNHZJB-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.59
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-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
4-N-(2,4-dimethyl-5-nitrophenyl)cyclohexane-1,4-diamine
CID 104757646
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine
CID 104757350
N-(2,4-dimethyl-5-nitrophenyl)piperidin-3-amine
CID 104757390
N-(3,3-dimethylcyclopentyl)-2,4-difluoro-5-nitroaniline
CID 80705925
N-(2,5-dimethyl-4-nitrophenyl)azetidin-3-amine
CID 103144891
2,4-dimethyl-N-(2-methylcyclohexyl)-5-nitroaniline
CID 104757489
2,5-dimethyl-4-nitro-N-(4-propylcyclohexyl)aniline
CID 103145164
N-(3-cyclopropylcyclohexyl)-2,5-dimethyl-4-nitroaniline
CID 103145183
N-(2,5-dimethyl-4-nitrophenyl)-1-methylazepan-4-amine
CID 103144841

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline?
The IUPAC name of N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline (CID 104757636) is N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline.
What is the SMILES notation for N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline?
The canonical SMILES for N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline is Cc1cc(C)c([N+](=O)[O-])cc1NC1CCC(C)(C)CC1.
What is the InChIKey of N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline?
The InChIKey is MYEUNEIIKNHZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11-9-12(2)15(18(19)20)10-14(11)17-13-5-7-16(3,4)8-6-13/h9-10,13,17H,5-8H2,1-4H3.
What are the key properties of N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline?
N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline has a molecular weight of 276.38 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline is sourced from PubChem (CID 104757636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).