[(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride

C12H24ClN — CID 127037274

IUPAC[(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride
SMILESC[C@H]1[C@H]([C@H](C)[NH3+])C[C@@H]2C[C@H]1C2(C)C.[Cl-]
InChIInChI=1S/C12H23N.ClH/c1-7-10(8(2)13)5-9-6-11(7)12(9,3)4;/h7-11H,5-6,13H2,1-4H3;1H/t7-,8-,9+,10+,11+;/m0./s1
InChIKeyKLCCCHYFOIILGX-RNJIMISSSA-N
MW217.78 g/mol
LogP-1.06
Rot. Bonds1

About [(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride

[(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride (PubChem CID 127037274) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is [(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride
PubChem CID127037274
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC Name[(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride
SMILESC[C@H]1[C@H]([C@H](C)[NH3+])C[C@@H]2C[C@H]1C2(C)C.[Cl-]
InChIInChI=1S/C12H23N.ClH/c1-7-10(8(2)13)5-9-6-11(7)12(9,3)4;/h7-11H,5-6,13H2,1-4H3;1H/t7-,8-,9+,10+,11+;/m0./s1
InChIKeyKLCCCHYFOIILGX-RNJIMISSSA-N
XLogP-1.06
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze [(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride with MolForge

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Related Compounds

2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
CID 168776225
(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane
CID 59271954
3-methylbutan-2-yl-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 135048539
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
(1R,2R,3R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 91355688
(1S,2S,3S,5R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 99644516
dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 162405466
ethane;3,6,6-trimethyl-2-propan-2-ylbicyclo[3.1.1]heptane
CID 163598600

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride?
The IUPAC name of [(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride (CID 127037274) is [(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride.
What is the SMILES notation for [(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride?
The canonical SMILES for [(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride is C[C@H]1[C@H]([C@H](C)[NH3+])C[C@@H]2C[C@H]1C2(C)C.[Cl-].
What is the InChIKey of [(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride?
The InChIKey is KLCCCHYFOIILGX-RNJIMISSSA-N. The full InChI is InChI=1S/C12H23N.ClH/c1-7-10(8(2)13)5-9-6-11(7)12(9,3)4;/h7-11H,5-6,13H2,1-4H3;1H/t7-,8-,9+,10+,11+;/m0./s1.
What are the key properties of [(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride?
[(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride has a molecular weight of 217.78 g/mol, XLogP of -1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride is sourced from PubChem (CID 127037274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).