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

C12H23NO — CID 58974259

IUPAC(1S,2R,3R,5R)-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-LNFKQOIKSA-N
MW197.32 g/mol
LogP2.03
Rot. Bonds3

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

(1S,2R,3R,5R)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine (PubChem CID 58974259) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
PubChem CID58974259
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(1S,2R,3R,5R)-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-LNFKQOIKSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[(1R,2S,3S,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]-2-methylpropan-1-ol
CID 25052814
2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 10990400
2-(2-Amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)ethanol
CID 14396107
2-[(1S,2R,3R,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 15450536
2-[(1S,2R,3S,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 15450537
2-[(1S,2S,3S,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 15450538
2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 21969324
2-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 54183657
(1R)-1-[(1R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 57131300
(1S)-1-[(1R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 57245812
[(1S,2R,3R,5R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]azanium
CID 58861546
2-[(1S,3R,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 58974260

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The IUPAC name of (1S,2R,3R,5R)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine (CID 58974259) is (1S,2R,3R,5R)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine.
What is the SMILES notation for (1S,2R,3R,5R)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The canonical SMILES for (1S,2R,3R,5R)-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 (1S,2R,3R,5R)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The InChIKey is PVEWGLWCTFWFQB-LNFKQOIKSA-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 (1S,2R,3R,5R)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
(1S,2R,3R,5R)-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 (1S,2R,3R,5R)-3-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine is sourced from PubChem (CID 58974259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).