3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine

C13H27NO2 — CID 20692147

IUPAC3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine
SMILESCOCCOCC1(C)CC(N)CC(C)(C)C1
InChIInChI=1S/C13H27NO2/c1-12(2)7-11(14)8-13(3,9-12)10-16-6-5-15-4/h11H,5-10,14H2,1-4H3
InChIKeyLBZKBUJLFSUMPR-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.19
Rot. Bonds5

About 3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine

3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine (PubChem CID 20692147) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine
PubChem CID20692147
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine
SMILESCOCCOCC1(C)CC(N)CC(C)(C)C1
InChIInChI=1S/C13H27NO2/c1-12(2)7-11(14)8-13(3,9-12)10-16-6-5-15-4/h11H,5-10,14H2,1-4H3
InChIKeyLBZKBUJLFSUMPR-UHFFFAOYSA-N
XLogP2.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine?
The IUPAC name of 3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine (CID 20692147) is 3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine is COCCOCC1(C)CC(N)CC(C)(C)C1.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine?
The InChIKey is LBZKBUJLFSUMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-12(2)7-11(14)8-13(3,9-12)10-16-6-5-15-4/h11H,5-10,14H2,1-4H3.
What are the key properties of 3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine?
3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine has a molecular weight of 229.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-3,5,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 20692147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).