5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

C16H23NO2 — CID 106781056

IUPAC5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCCC(CC)CC1NCCc2cc3c(cc21)OCO3
InChIInChI=1S/C16H23NO2/c1-3-11(4-2)7-14-13-9-16-15(18-10-19-16)8-12(13)5-6-17-14/h8-9,11,14,17H,3-7,10H2,1-2H3
InChIKeyFXMMWFUUSDRNRY-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.43
Rot. Bonds4

About 5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 106781056) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID106781056
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCCC(CC)CC1NCCc2cc3c(cc21)OCO3
InChIInChI=1S/C16H23NO2/c1-3-11(4-2)7-14-13-9-16-15(18-10-19-16)8-12(13)5-6-17-14/h8-9,11,14,17H,3-7,10H2,1-2H3
InChIKeyFXMMWFUUSDRNRY-UHFFFAOYSA-N
XLogP3.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 106781805
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
5-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;dihydrochloride
CID 21494283
5-[(6,7-dimethoxynaphthalen-2-yl)methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 131878630
5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4316139
6,7-dimethoxy-1-(2-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106778754
2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid
CID 162975700
5-[(4-phenylmethoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 46842656
(5R)-5-(3-methyl-1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 95857718
5-[3-methoxy-4-(2-methylpropoxy)phenyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 3540537
(5R)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 92567264
6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106780848

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (CID 106781056) is 5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is CCC(CC)CC1NCCc2cc3c(cc21)OCO3.
What is the InChIKey of 5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is FXMMWFUUSDRNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-11(4-2)7-14-13-9-16-15(18-10-19-16)8-12(13)5-6-17-14/h8-9,11,14,17H,3-7,10H2,1-2H3.
What are the key properties of 5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 261.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 106781056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).