3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline

C16H25NO2 — CID 80748644

IUPAC3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline
SMILESCCOc1cc(N)cc(OC2CCC(C)C(C)C2)c1
InChIInChI=1S/C16H25NO2/c1-4-18-15-8-13(17)9-16(10-15)19-14-6-5-11(2)12(3)7-14/h8-12,14H,4-7,17H2,1-3H3
InChIKeyCULAXEMJMVDJMH-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.87
Rot. Bonds4

About 3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline

3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline (PubChem CID 80748644) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline.

Molecular Properties

Compound Name3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline
PubChem CID80748644
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline
SMILESCCOc1cc(N)cc(OC2CCC(C)C(C)C2)c1
InChIInChI=1S/C16H25NO2/c1-4-18-15-8-13(17)9-16(10-15)19-14-6-5-11(2)12(3)7-14/h8-12,14H,4-7,17H2,1-3H3
InChIKeyCULAXEMJMVDJMH-UHFFFAOYSA-N
XLogP3.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline?
The IUPAC name of 3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline (CID 80748644) is 3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline.
What is the SMILES notation for 3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline?
The canonical SMILES for 3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline is CCOc1cc(N)cc(OC2CCC(C)C(C)C2)c1.
What is the InChIKey of 3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline?
The InChIKey is CULAXEMJMVDJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-18-15-8-13(17)9-16(10-15)19-14-6-5-11(2)12(3)7-14/h8-12,14H,4-7,17H2,1-3H3.
What are the key properties of 3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline?
3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline has a molecular weight of 263.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline is sourced from PubChem (CID 80748644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).