5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline

C14H20N2O3 — CID 106752069

IUPAC5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline
SMILESCC1CCC(Oc2ccc([N+](=O)[O-])c(N)c2)CC1C
InChIInChI=1S/C14H20N2O3/c1-9-3-4-11(7-10(9)2)19-12-5-6-14(16(17)18)13(15)8-12/h5-6,8-11H,3-4,7,15H2,1-2H3
InChIKeyRQVLWUYJGSUMCO-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.38
Rot. Bonds3

About 5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline

5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline (PubChem CID 106752069) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline.

Molecular Properties

Compound Name5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline
PubChem CID106752069
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline
SMILESCC1CCC(Oc2ccc([N+](=O)[O-])c(N)c2)CC1C
InChIInChI=1S/C14H20N2O3/c1-9-3-4-11(7-10(9)2)19-12-5-6-14(16(17)18)13(15)8-12/h5-6,8-11H,3-4,7,15H2,1-2H3
InChIKeyRQVLWUYJGSUMCO-UHFFFAOYSA-N
XLogP3.38
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline
CID 106752104
2-amino-4-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 113419910
2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline
CID 64745503
[3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine
CID 64740546
4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
CID 64745600
3-(4-nitro-3-propan-2-yloxyphenoxy)cyclopentan-1-amine
CID 83013173
4-(3-ethoxy-4-nitrophenoxy)cyclohexan-1-amine
CID 63675702
4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline
CID 154684587
2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine
CID 91197693
3-(3-amino-4-nitrophenoxy)-4-nitroaniline
CID 71375971
4-(3,4-dimethylcyclohexyl)oxy-2-fluoro-1-methylbenzene
CID 107171488
2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid
CID 115930765

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline?
The IUPAC name of 5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline (CID 106752069) is 5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline.
What is the SMILES notation for 5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline?
The canonical SMILES for 5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline is CC1CCC(Oc2ccc([N+](=O)[O-])c(N)c2)CC1C.
What is the InChIKey of 5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline?
The InChIKey is RQVLWUYJGSUMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-3-4-11(7-10(9)2)19-12-5-6-14(16(17)18)13(15)8-12/h5-6,8-11H,3-4,7,15H2,1-2H3.
What are the key properties of 5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline?
5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline has a molecular weight of 264.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline is sourced from PubChem (CID 106752069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).