5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline

C15H21ClN2O2 — CID 115555954

IUPAC5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
SMILESCCC1CCCC(Nc2cc(Cl)c([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C15H21ClN2O2/c1-3-11-5-4-6-12(8-11)17-14-9-13(16)15(18(19)20)7-10(14)2/h7,9,11-12,17H,3-6,8H2,1-2H3
InChIKeyAHOUCXJNMLXMSR-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.94
Rot. Bonds4

About 5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline

5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline (PubChem CID 115555954) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
PubChem CID115555954
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
SMILESCCC1CCCC(Nc2cc(Cl)c([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C15H21ClN2O2/c1-3-11-5-4-6-12(8-11)17-14-9-13(16)15(18(19)20)7-10(14)2/h7,9,11-12,17H,3-6,8H2,1-2H3
InChIKeyAHOUCXJNMLXMSR-UHFFFAOYSA-N
XLogP4.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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
2,5-dichloro-N-(3-ethylcyclohexyl)-4-methylaniline
CID 104726174
N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine
CID 104668013
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
5-chloro-N-(2-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555784
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103562331
5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline
CID 104667823
N-(3-cyclopropylcyclohexyl)-2,5-dimethyl-4-nitroaniline
CID 103145183
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115507980

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline?
The IUPAC name of 5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline (CID 115555954) is 5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline?
The canonical SMILES for 5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline is CCC1CCCC(Nc2cc(Cl)c([N+](=O)[O-])cc2C)C1.
What is the InChIKey of 5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline?
The InChIKey is AHOUCXJNMLXMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-3-11-5-4-6-12(8-11)17-14-9-13(16)15(18(19)20)7-10(14)2/h7,9,11-12,17H,3-6,8H2,1-2H3.
What are the key properties of 5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline?
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline has a molecular weight of 296.80 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline is sourced from PubChem (CID 115555954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).