1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone

C15H21NO2 — CID 82175269

IUPAC1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2ccc(C(O)CC(C)C)cc2C1
InChIInChI=1S/C15H21NO2/c1-10(2)6-15(18)12-4-5-13-8-16(11(3)17)9-14(13)7-12/h4-5,7,10,15,18H,6,8-9H2,1-3H3
InChIKeyUPHLSJWEJAVGII-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.63
Rot. Bonds3

About 1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone

1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 82175269) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID82175269
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2ccc(C(O)CC(C)C)cc2C1
InChIInChI=1S/C15H21NO2/c1-10(2)6-15(18)12-4-5-13-8-16(11(3)17)9-14(13)7-12/h4-5,7,10,15,18H,6,8-9H2,1-3H3
InChIKeyUPHLSJWEJAVGII-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone (CID 82175269) is 1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone is CC(=O)N1Cc2ccc(C(O)CC(C)C)cc2C1.
What is the InChIKey of 1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is UPHLSJWEJAVGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(2)6-15(18)12-4-5-13-8-16(11(3)17)9-14(13)7-12/h4-5,7,10,15,18H,6,8-9H2,1-3H3.
What are the key properties of 1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone?
1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 82175269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).