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

C15H22N2O2 — CID 79828651

IUPACN-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC1CCCCC1(C)C
InChIInChI=1S/C15H22N2O2/c1-11-10-12(17(18)19)7-8-13(11)16-14-6-4-5-9-15(14,2)3/h7-8,10,14,16H,4-6,9H2,1-3H3
InChIKeyHZZQDURXNDMJTR-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.28
Rot. Bonds3

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

N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline (PubChem CID 79828651) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
PubChem CID79828651
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC NameN-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC1CCCCC1(C)C
InChIInChI=1S/C15H22N2O2/c1-11-10-12(17(18)19)7-8-13(11)16-14-6-4-5-9-15(14,2)3/h7-8,10,14,16H,4-6,9H2,1-3H3
InChIKeyHZZQDURXNDMJTR-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
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-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
CID 79828883
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79871418
1-N-(2,2-dimethylcyclohexyl)-2-methylbenzene-1,4-diamine
CID 79861808
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446
trans-(1R,2R)-2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453752
2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 54905535
N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591
N-(2,2-dimethylcyclopentyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591798
N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline
CID 79828572
4-chloro-N-(2,2-dimethylcyclopentyl)-2-methylaniline
CID 79864654
N-(2,2-dimethylcyclopentyl)-4-fluoro-2-methylaniline
CID 79864742

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline?
The IUPAC name of N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline (CID 79828651) is N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline?
The canonical SMILES for N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NC1CCCCC1(C)C.
What is the InChIKey of N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline?
The InChIKey is HZZQDURXNDMJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-10-12(17(18)19)7-8-13(11)16-14-6-4-5-9-15(14,2)3/h7-8,10,14,16H,4-6,9H2,1-3H3.
What are the key properties of N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline?
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline has a molecular weight of 262.35 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline is sourced from PubChem (CID 79828651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).