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

C15H21ClN2O2 — CID 115555935

IUPAC5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1CCC(C)(C)CC1
InChIInChI=1S/C15H21ClN2O2/c1-10-8-14(18(19)20)12(16)9-13(10)17-11-4-6-15(2,3)7-5-11/h8-9,11,17H,4-7H2,1-3H3
InChIKeyWLBDDHVXKFIVBG-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.94
Rot. Bonds3

About 5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline

5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline (PubChem CID 115555935) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
PubChem CID115555935
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1CCC(C)(C)CC1
InChIInChI=1S/C15H21ClN2O2/c1-10-8-14(18(19)20)12(16)9-13(10)17-11-4-6-15(2,3)7-5-11/h8-9,11,17H,4-7H2,1-3H3
InChIKeyWLBDDHVXKFIVBG-UHFFFAOYSA-N
XLogP4.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.94
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

N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
N-(4,4-dimethylcyclohexyl)-2,4-dimethyl-5-nitroaniline
CID 104757636
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103562331
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954
2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 104667860
N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine
CID 70315784
N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine
CID 104668013
5-chloro-N-(2-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555784

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline?
The IUPAC name of 5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline (CID 115555935) is 5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline?
The canonical SMILES for 5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NC1CCC(C)(C)CC1.
What is the InChIKey of 5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline?
The InChIKey is WLBDDHVXKFIVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10-8-14(18(19)20)12(16)9-13(10)17-11-4-6-15(2,3)7-5-11/h8-9,11,17H,4-7H2,1-3H3.
What are the key properties of 5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline?
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline has a molecular weight of 296.80 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline is sourced from PubChem (CID 115555935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).