1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one

C15H21NO3 — CID 82175378

IUPAC1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
SMILESCCCC(=O)N1Cc2ccc(C(O)COC)cc2C1
InChIInChI=1S/C15H21NO3/c1-3-4-15(18)16-8-12-6-5-11(7-13(12)9-16)14(17)10-19-2/h5-7,14,17H,3-4,8-10H2,1-2H3
InChIKeySREPSYHHBVOJDX-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.01
Rot. Bonds5

About 1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one

1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one (PubChem CID 82175378) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
PubChem CID82175378
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
SMILESCCCC(=O)N1Cc2ccc(C(O)COC)cc2C1
InChIInChI=1S/C15H21NO3/c1-3-4-15(18)16-8-12-6-5-11(7-13(12)9-16)14(17)10-19-2/h5-7,14,17H,3-4,8-10H2,1-2H3
InChIKeySREPSYHHBVOJDX-UHFFFAOYSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175390
1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175410
1-[7-(1-hydroxy-2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175648
1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175405
1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175407
1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175702
1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175706
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]pentan-1-one
CID 82175458
1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 82175269
1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175296
1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175402

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
The IUPAC name of 1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one (CID 82175378) is 1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
The canonical SMILES for 1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one is CCCC(=O)N1Cc2ccc(C(O)COC)cc2C1.
What is the InChIKey of 1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
The InChIKey is SREPSYHHBVOJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-15(18)16-8-12-6-5-11(7-13(12)9-16)14(17)10-19-2/h5-7,14,17H,3-4,8-10H2,1-2H3.
What are the key properties of 1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one has a molecular weight of 263.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one is sourced from PubChem (CID 82175378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).