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

C12H24ClN — CID 51032065

IUPAC(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
SMILESCCN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.Cl
InChIInChI=1S/C12H23N.ClH/c1-5-13-11-7-9-6-10(8(11)2)12(9,3)4;/h8-11,13H,5-7H2,1-4H3;1H/t8-,9+,10-,11-;/m1./s1
InChIKeyMUKQFGTXWLBORO-QCUZDTNBSA-N
MW217.78 g/mol
LogP3.09
Rot. Bonds2

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

(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride (PubChem CID 51032065) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
PubChem CID51032065
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC Name(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
SMILESCCN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.Cl
InChIInChI=1S/C12H23N.ClH/c1-5-13-11-7-9-6-10(8(11)2)12(9,3)4;/h8-11,13H,5-7H2,1-4H3;1H/t8-,9+,10-,11-;/m1./s1
InChIKeyMUKQFGTXWLBORO-QCUZDTNBSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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;hydrochloride?
The IUPAC name of (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride (CID 51032065) is (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride.
What is the SMILES notation for (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
The canonical SMILES for (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride is CCN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.Cl.
What is the InChIKey of (1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
The InChIKey is MUKQFGTXWLBORO-QCUZDTNBSA-N. The full InChI is InChI=1S/C12H23N.ClH/c1-5-13-11-7-9-6-10(8(11)2)12(9,3)4;/h8-11,13H,5-7H2,1-4H3;1H/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;hydrochloride?
(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride has a molecular weight of 217.78 g/mol, XLogP of 3.09, 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;hydrochloride is sourced from PubChem (CID 51032065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).