2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine

C14H25NO2 — CID 59750006

IUPAC2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine
SMILESCC1(C)O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@@]2(CCN)O1
InChIInChI=1S/C14H25NO2/c1-12(2)9-7-10(12)14(5-6-15)11(8-9)16-13(3,4)17-14/h9-11H,5-8,15H2,1-4H3/t9-,10-,11-,14+/m0/s1
InChIKeyPJXJBINZNKUZPS-AYGWYOGXSA-N
MW239.36 g/mol
LogP2.29
Rot. Bonds2

About 2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine

2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine (PubChem CID 59750006) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine.

Molecular Properties

Compound Name2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine
PubChem CID59750006
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine
SMILESCC1(C)O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@@]2(CCN)O1
InChIInChI=1S/C14H25NO2/c1-12(2)9-7-10(12)14(5-6-15)11(8-9)16-13(3,4)17-14/h9-11H,5-8,15H2,1-4H3/t9-,10-,11-,14+/m0/s1
InChIKeyPJXJBINZNKUZPS-AYGWYOGXSA-N
XLogP2.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine?
The IUPAC name of 2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine (CID 59750006) is 2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine.
What is the SMILES notation for 2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine?
The canonical SMILES for 2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine is CC1(C)O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@@]2(CCN)O1.
What is the InChIKey of 2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine?
The InChIKey is PJXJBINZNKUZPS-AYGWYOGXSA-N. The full InChI is InChI=1S/C14H25NO2/c1-12(2)9-7-10(12)14(5-6-15)11(8-9)16-13(3,4)17-14/h9-11H,5-8,15H2,1-4H3/t9-,10-,11-,14+/m0/s1.
What are the key properties of 2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine?
2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine has a molecular weight of 239.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine is sourced from PubChem (CID 59750006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).