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

C12H23NO — CID 89267519

IUPAC(1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
SMILESCOCC[C@H]1C[C@H]2C[C@@H]([C@@H]1N)C2(C)C
InChIInChI=1S/C12H23NO/c1-12(2)9-6-8(4-5-14-3)11(13)10(12)7-9/h8-11H,4-7,13H2,1-3H3/t8-,9-,10-,11+/m0/s1
InChIKeyPVEWGLWCTFWFQB-XWLWVQCSSA-N
MW197.32 g/mol
LogP2.03
Rot. Bonds3

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

(1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine (PubChem CID 89267519) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
PubChem CID89267519
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
SMILESCOCC[C@H]1C[C@H]2C[C@@H]([C@@H]1N)C2(C)C
InChIInChI=1S/C12H23NO/c1-12(2)9-6-8(4-5-14-3)11(13)10(12)7-9/h8-11H,4-7,13H2,1-3H3/t8-,9-,10-,11+/m0/s1
InChIKeyPVEWGLWCTFWFQB-XWLWVQCSSA-N
XLogP2.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The IUPAC name of (1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine (CID 89267519) is (1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine.
What is the SMILES notation for (1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The canonical SMILES for (1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine is COCC[C@H]1C[C@H]2C[C@@H]([C@@H]1N)C2(C)C.
What is the InChIKey of (1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The InChIKey is PVEWGLWCTFWFQB-XWLWVQCSSA-N. The full InChI is InChI=1S/C12H23NO/c1-12(2)9-6-8(4-5-14-3)11(13)10(12)7-9/h8-11H,4-7,13H2,1-3H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of (1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
(1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine has a molecular weight of 197.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine is sourced from PubChem (CID 89267519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).