1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone

C15H21NO3 — CID 82175407

IUPAC1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2ccc(C(O)C(C)C)cc2C1
InChIInChI=1S/C15H21NO3/c1-10(2)15(18)11-4-5-12-7-16(8-13(12)6-11)14(17)9-19-3/h4-6,10,15,18H,7-9H2,1-3H3
InChIKeyJBJQFMDYZGNPFY-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.86
Rot. Bonds4

About 1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone

1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone (PubChem CID 82175407) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
PubChem CID82175407
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2ccc(C(O)C(C)C)cc2C1
InChIInChI=1S/C15H21NO3/c1-10(2)15(18)11-4-5-12-7-16(8-13(12)6-11)14(17)9-19-3/h4-6,10,15,18H,7-9H2,1-3H3
InChIKeyJBJQFMDYZGNPFY-UHFFFAOYSA-N
XLogP1.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175405
1-[5-(1-hydroxypentyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175410
1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175402
1-(5-cyclopropyl-1,3-dihydroisoindol-2-yl)-2-methoxyethanone
CID 156546713
1-[5-(1-hydroxy-2-methoxyethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175378
1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175296
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 82175269
1-[7-(1-hydroxy-2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175648
1-[5-[hydroxy(thiophen-2-yl)methyl]-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175323
1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175390
5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione
CID 156823113

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone (CID 82175407) is 1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone is COCC(=O)N1Cc2ccc(C(O)C(C)C)cc2C1.
What is the InChIKey of 1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
The InChIKey is JBJQFMDYZGNPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)15(18)11-4-5-12-7-16(8-13(12)6-11)14(17)9-19-3/h4-6,10,15,18H,7-9H2,1-3H3.
What are the key properties of 1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone?
1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone has a molecular weight of 263.34 g/mol, XLogP of 1.86, 4 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-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 82175407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).