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

C12H21NO — CID 89269149

IUPAC(1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
SMILES[H]/N=C1\[C@@H](CCOC)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H21NO/c1-12(2)9-6-8(4-5-14-3)11(13)10(12)7-9/h8-10,13H,4-7H2,1-3H3/b13-11+/t8-,9-,10-/m0/s1
InChIKeyCIAWLJGYZPMVDN-IHVQBMFZSA-N
MW195.31 g/mol
LogP2.72
Rot. Bonds3

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

(1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine (PubChem CID 89269149) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine.

Molecular Properties

Compound Name(1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
PubChem CID89269149
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
SMILES[H]/N=C1\[C@@H](CCOC)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C12H21NO/c1-12(2)9-6-8(4-5-14-3)11(13)10(12)7-9/h8-10,13H,4-7H2,1-3H3/b13-11+/t8-,9-,10-/m0/s1
InChIKeyCIAWLJGYZPMVDN-IHVQBMFZSA-N
XLogP2.72
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,1S,3R,5R)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
CID 58974250
(1R,3R,5S)-3-(2-methoxyethyl)-N-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
CID 71095264
(1R,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
CID 90766118
3-(2,6,6-Trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole
CID 141338432
(E,1S,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
CID 24751194
(E,1R,3R,5S)-N-methoxy-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine
CID 25067838

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
The IUPAC name of (1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine (CID 89269149) is (1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine.
What is the SMILES notation for (1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
The canonical SMILES for (1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine is [H]/N=C1\[C@@H](CCOC)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
The InChIKey is CIAWLJGYZPMVDN-IHVQBMFZSA-N. The full InChI is InChI=1S/C12H21NO/c1-12(2)9-6-8(4-5-14-3)11(13)10(12)7-9/h8-10,13H,4-7H2,1-3H3/b13-11+/t8-,9-,10-/m0/s1.
What are the key properties of (1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine?
(1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine has a molecular weight of 195.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-imine is sourced from PubChem (CID 89269149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).