2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline

C15H21ClN2O2 — CID 91681162

IUPAC2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
SMILESCCc1cc([N+](=O)[O-])cc(Cl)c1N(C)C1CCCCC1
InChIInChI=1S/C15H21ClN2O2/c1-3-11-9-13(18(19)20)10-14(16)15(11)17(2)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3
InChIKeyIKGYBIWVEDXCDS-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.58
Rot. Bonds4

About 2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline

2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline (PubChem CID 91681162) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
PubChem CID91681162
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
SMILESCCc1cc([N+](=O)[O-])cc(Cl)c1N(C)C1CCCCC1
InChIInChI=1S/C15H21ClN2O2/c1-3-11-9-13(18(19)20)10-14(16)15(11)17(2)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3
InChIKeyIKGYBIWVEDXCDS-UHFFFAOYSA-N
XLogP4.58
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.58
H-Bond Donors ≤ 50
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-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
CID 91681158
N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline
CID 106891824
3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
CID 107190103
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704
3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80782218
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835
N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine
CID 61448511
N-cyclohexyl-N-ethyl-3-hydrazinyl-5-nitroaniline
CID 80928455
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
(3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine
CID 100804852
3-chloro-2-[methyl(thiolan-3-yl)amino]-5-nitrobenzoic acid
CID 107190058

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline?
The IUPAC name of 2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline (CID 91681162) is 2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline?
The canonical SMILES for 2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline is CCc1cc([N+](=O)[O-])cc(Cl)c1N(C)C1CCCCC1.
What is the InChIKey of 2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline?
The InChIKey is IKGYBIWVEDXCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-3-11-9-13(18(19)20)10-14(16)15(11)17(2)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline?
2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline has a molecular weight of 296.80 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline is sourced from PubChem (CID 91681162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).