3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide

C12H18N2O2 — CID 83207689

IUPAC3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide
SMILESCNC(=O)CCn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C12H18N2O2/c1-13-12(16)5-6-14-7-9-3-2-4-11(15)10(9)8-14/h7-8,11,15H,2-6H2,1H3,(H,13,16)
InChIKeyAUOBHNBGYVVPEM-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.99
Rot. Bonds3

About 3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide

3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide (PubChem CID 83207689) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide
PubChem CID83207689
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide
SMILESCNC(=O)CCn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C12H18N2O2/c1-13-12(16)5-6-14-7-9-3-2-4-11(15)10(9)8-14/h7-8,11,15H,2-6H2,1H3,(H,13,16)
InChIKeyAUOBHNBGYVVPEM-UHFFFAOYSA-N
XLogP0.99
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide?
The IUPAC name of 3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide (CID 83207689) is 3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide?
The canonical SMILES for 3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide is CNC(=O)CCn1cc2c(c1)C(O)CCC2.
What is the InChIKey of 3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide?
The InChIKey is AUOBHNBGYVVPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-13-12(16)5-6-14-7-9-3-2-4-11(15)10(9)8-14/h7-8,11,15H,2-6H2,1H3,(H,13,16).
What are the key properties of 3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide?
3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide has a molecular weight of 222.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-N-methylpropanamide is sourced from PubChem (CID 83207689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).