3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C14H28N2O2 — CID 79175351

IUPAC3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCCOC(CN1CCC2CCC(C1)N2C)OCC
InChIInChI=1S/C14H28N2O2/c1-4-17-14(18-5-2)11-16-9-8-12-6-7-13(10-16)15(12)3/h12-14H,4-11H2,1-3H3
InChIKeyXJJKPFBGWCASFL-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.55
Rot. Bonds6

About 3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 79175351) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID79175351
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCCOC(CN1CCC2CCC(C1)N2C)OCC
InChIInChI=1S/C14H28N2O2/c1-4-17-14(18-5-2)11-16-9-8-12-6-7-13(10-16)15(12)3/h12-14H,4-11H2,1-3H3
InChIKeyXJJKPFBGWCASFL-UHFFFAOYSA-N
XLogP1.55
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-2-ol
CID 79089781
1-cyclopropyl-4-(2,2-diethoxyethyl)piperazine
CID 63619023
1-(2,2-diethoxyethyl)-3-ethylpiperidin-4-amine
CID 81460280
1-(2,2-diethoxyethyl)piperidine-4-carbonitrile
CID 75507355
2-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-ol
CID 79170623
6-methyl-7-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)heptan-2-amine
CID 79170849
1-(2,2-diethoxyethyl)-4-propylpiperidine
CID 63617165
N-ethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine
CID 79174779
3-ethoxy-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]propan-1-amine
CID 79170897
5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-2-amine
CID 79175495
1-cyclohexyl-N-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine
CID 104746658
2-[1-(2,2-diethoxyethyl)piperidin-4-yl]acetamide
CID 55249753

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 79175351) is 3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane is CCOC(CN1CCC2CCC(C1)N2C)OCC.
What is the InChIKey of 3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is XJJKPFBGWCASFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-4-17-14(18-5-2)11-16-9-8-12-6-7-13(10-16)15(12)3/h12-14H,4-11H2,1-3H3.
What are the key properties of 3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 256.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 79175351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).