2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

C16H19NO2 — CID 57202782

IUPAC2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCC(c1ccccc1)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C16H19NO2/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(17)19/h2-4,7-8,11,18-19H,5-6,9-10H2,1H3
InChIKeyJAEMGFKKFNBALI-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.39
Rot. Bonds2

About 2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 57202782) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID57202782
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCC(c1ccccc1)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C16H19NO2/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(17)19/h2-4,7-8,11,18-19H,5-6,9-10H2,1H3
InChIKeyJAEMGFKKFNBALI-UHFFFAOYSA-N
XLogP3.39
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 57202782) is 2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is CC(c1ccccc1)n1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is JAEMGFKKFNBALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(17)19/h2-4,7-8,11,18-19H,5-6,9-10H2,1H3.
What are the key properties of 2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 257.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 57202782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).