2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole

C14H19NO2 — CID 66474126

IUPAC2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole
SMILESc1ccc2c(c1)CN(CCC1OCCCO1)C2
InChIInChI=1S/C14H19NO2/c1-2-5-13-11-15(10-12(13)4-1)7-6-14-16-8-3-9-17-14/h1-2,4-5,14H,3,6-11H2
InChIKeyWXURWMHFRDZMMP-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.16
Rot. Bonds3

About 2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole

2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole (PubChem CID 66474126) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole
PubChem CID66474126
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole
SMILESc1ccc2c(c1)CN(CCC1OCCCO1)C2
InChIInChI=1S/C14H19NO2/c1-2-5-13-11-15(10-12(13)4-1)7-6-14-16-8-3-9-17-14/h1-2,4-5,14H,3,6-11H2
InChIKeyWXURWMHFRDZMMP-UHFFFAOYSA-N
XLogP2.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole (CID 66474126) is 2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole is c1ccc2c(c1)CN(CCC1OCCCO1)C2.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole?
The InChIKey is WXURWMHFRDZMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-5-13-11-15(10-12(13)4-1)7-6-14-16-8-3-9-17-14/h1-2,4-5,14H,3,6-11H2.
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole?
2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole has a molecular weight of 233.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethyl]-1,3-dihydroisoindole is sourced from PubChem (CID 66474126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).