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

C12H23N — CID 127036735

IUPAC(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethanamine
SMILESC[C@H]1[C@H]([C@H](C)N)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H23N/c1-7-10(8(2)13)5-9-6-11(7)12(9,3)4/h7-11H,5-6,13H2,1-4H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyKAIITMOPZWGMST-FBDQPXRJSA-N
MW181.32 g/mol
LogP2.65
Rot. Bonds1

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

(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethanamine (PubChem CID 127036735) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethanamine
PubChem CID127036735
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethanamine
SMILESC[C@H]1[C@H]([C@H](C)N)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H23N/c1-7-10(8(2)13)5-9-6-11(7)12(9,3)4/h7-11H,5-6,13H2,1-4H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyKAIITMOPZWGMST-FBDQPXRJSA-N
XLogP2.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

(-)-Isopinocampheylamine
CID 11744832
Bicyclo[3.1.1]heptane-2-methanamine, 6,6-dimethyl-, (1R,2S,5R)-rel-
CID 12732837
(+)-Isopinocampheylamine
CID 20598745
2,2-Bis(4-aminocyclohexyl)propane
CID 76907
[(6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methyl]amine
CID 315165
2,6,6-Trimethyl-bicyclo(3.1.1)hept-3-ylamine
CID 426589
Myrtanylamine, cis-(-)-
CID 11194443
Bicyclo(3.1.1)heptane-3-methanamine, 2,6,6-trimethyl-
CID 106576
(1R,2R,3R,5S)-(-)-Isopinocampheylamine
CID 12173149
[1R-(1alpha,2beta,3alpha,5alpha)]-pinane-3-methylammonium chloride
CID 78358523
Bicyclo[3.1.1]heptane-3-methanamine, 2,6,6-trimethyl-, hydrochloride (1:1)
CID 106575
(1R,2R,3R,5S)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
CID 51032068

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]ethanamine?
The IUPAC name of (1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethanamine (CID 127036735) is (1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethanamine.
What is the SMILES notation for (1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethanamine?
The canonical SMILES for (1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethanamine is C[C@H]1[C@H]([C@H](C)N)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethanamine?
The InChIKey is KAIITMOPZWGMST-FBDQPXRJSA-N. The full InChI is InChI=1S/C12H23N/c1-7-10(8(2)13)5-9-6-11(7)12(9,3)4/h7-11H,5-6,13H2,1-4H3/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]ethanamine?
(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethanamine has a molecular weight of 181.32 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 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]ethanamine is sourced from PubChem (CID 127036735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).