(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

C12H23N — CID 51032066

IUPAC(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C12H23N/c1-5-13-11-7-9-6-10(8(11)2)12(9,3)4/h8-11,13H,5-7H2,1-4H3/t8-,9+,10-,11-/m1/s1
InChIKeyAWWLKKSSGYBUGA-LMLFDSFASA-N
MW181.32 g/mol
LogP2.67
Rot. Bonds2

About (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 51032066) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID51032066
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C12H23N/c1-5-13-11-7-9-6-10(8(11)2)12(9,3)4/h8-11,13H,5-7H2,1-4H3/t8-,9+,10-,11-/m1/s1
InChIKeyAWWLKKSSGYBUGA-LMLFDSFASA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 51032066) is (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is CCN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is AWWLKKSSGYBUGA-LMLFDSFASA-N. The full InChI is InChI=1S/C12H23N/c1-5-13-11-7-9-6-10(8(11)2)12(9,3)4/h8-11,13H,5-7H2,1-4H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 181.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 51032066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).