N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline

C15H22N2O2 — CID 115551488

IUPACN-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NC1CCC(C)C(C)C1
InChIInChI=1S/C15H22N2O2/c1-10-7-8-13(9-12(10)3)16-15-11(2)5-4-6-14(15)17(18)19/h4-6,10,12-13,16H,7-9H2,1-3H3
InChIKeyKLXSQMLYZUMFHD-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.14
Rot. Bonds3

About N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline

N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline (PubChem CID 115551488) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline
PubChem CID115551488
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC NameN-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NC1CCC(C)C(C)C1
InChIInChI=1S/C15H22N2O2/c1-10-7-8-13(9-12(10)3)16-15-11(2)5-4-6-14(15)17(18)19/h4-6,10,12-13,16H,7-9H2,1-3H3
InChIKeyKLXSQMLYZUMFHD-UHFFFAOYSA-N
XLogP4.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.14
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

3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid
CID 115551068
N-(2-methyl-6-nitrophenyl)-1-phenylpyrrolidin-3-amine
CID 133292303
N-(2-methyl-6-nitrophenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 75419291
trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine
CID 102738826
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
1-tert-butyl-4-(2-methyl-6-nitroanilino)pyrrolidin-2-one
CID 133341840
N-bromo-2-methyl-6-nitroaniline
CID 140553007
N-cyclopropyl-2-methylsulfonyl-6-nitroaniline
CID 67431788
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 81305631

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline?
The IUPAC name of N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline (CID 115551488) is N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline.
What is the SMILES notation for N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline?
The canonical SMILES for N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline is Cc1cccc([N+](=O)[O-])c1NC1CCC(C)C(C)C1.
What is the InChIKey of N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline?
The InChIKey is KLXSQMLYZUMFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10-7-8-13(9-12(10)3)16-15-11(2)5-4-6-14(15)17(18)19/h4-6,10,12-13,16H,7-9H2,1-3H3.
What are the key properties of N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline?
N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline has a molecular weight of 262.35 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline is sourced from PubChem (CID 115551488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).