(1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine

C14H25NO2 — CID 71095264

IUPAC(1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
SMILESCOCC[C@H]1C[C@H]2C[C@@H](C1=NCOC)C2(C)C
InChIInChI=1S/C14H25NO2/c1-14(2)11-7-10(5-6-16-3)13(12(14)8-11)15-9-17-4/h10-12H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyJQXNHJFTDISLJH-SRVKXCTJSA-N
MW239.36 g/mol
LogP2.75
Rot. Bonds5

About (1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine

(1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine (PubChem CID 71095264) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine.

Molecular Properties

Compound Name(1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
PubChem CID71095264
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
SMILESCOCC[C@H]1C[C@H]2C[C@@H](C1=NCOC)C2(C)C
InChIInChI=1S/C14H25NO2/c1-14(2)11-7-10(5-6-16-3)13(12(14)8-11)15-9-17-4/h10-12H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyJQXNHJFTDISLJH-SRVKXCTJSA-N
XLogP2.75
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
The IUPAC name of (1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine (CID 71095264) is (1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine.
What is the SMILES notation for (1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
The canonical SMILES for (1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine is COCC[C@H]1C[C@H]2C[C@@H](C1=NCOC)C2(C)C.
What is the InChIKey of (1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
The InChIKey is JQXNHJFTDISLJH-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(2)11-7-10(5-6-16-3)13(12(14)8-11)15-9-17-4/h10-12H,5-9H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of (1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
(1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine has a molecular weight of 239.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine is sourced from PubChem (CID 71095264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).