3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C15H29NO — CID 586805

IUPAC3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC(C)(C)OCCC1CC2CCCCC2CN1
InChIInChI=1S/C15H29NO/c1-15(2,3)17-9-8-14-10-12-6-4-5-7-13(12)11-16-14/h12-14,16H,4-11H2,1-3H3
InChIKeyGEWXCXKNNKMDHT-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.36
Rot. Bonds3

About 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 586805) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID586805
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC(C)(C)OCCC1CC2CCCCC2CN1
InChIInChI=1S/C15H29NO/c1-15(2,3)17-9-8-14-10-12-6-4-5-7-13(12)11-16-14/h12-14,16H,4-11H2,1-3H3
InChIKeyGEWXCXKNNKMDHT-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 586805) is 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is CC(C)(C)OCCC1CC2CCCCC2CN1.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is GEWXCXKNNKMDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-15(2,3)17-9-8-14-10-12-6-4-5-7-13(12)11-16-14/h12-14,16H,4-11H2,1-3H3.
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 239.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 586805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).