2-(1,3-dihydroisoindol-2-yl)butan-1-ol

C12H17NO — CID 53397875

IUPAC2-(1,3-dihydroisoindol-2-yl)butan-1-ol
SMILESCCC(CO)N1Cc2ccccc2C1
InChIInChI=1S/C12H17NO/c1-2-12(9-14)13-7-10-5-3-4-6-11(10)8-13/h3-6,12,14H,2,7-9H2,1H3
InChIKeyOGAAQVONYOTBGB-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.77
Rot. Bonds3

About 2-(1,3-dihydroisoindol-2-yl)butan-1-ol

2-(1,3-dihydroisoindol-2-yl)butan-1-ol (PubChem CID 53397875) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)butan-1-ol.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)butan-1-ol
PubChem CID53397875
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(1,3-dihydroisoindol-2-yl)butan-1-ol
SMILESCCC(CO)N1Cc2ccccc2C1
InChIInChI=1S/C12H17NO/c1-2-12(9-14)13-7-10-5-3-4-6-11(10)8-13/h3-6,12,14H,2,7-9H2,1H3
InChIKeyOGAAQVONYOTBGB-UHFFFAOYSA-N
XLogP1.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)butan-1-ol?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)butan-1-ol (CID 53397875) is 2-(1,3-dihydroisoindol-2-yl)butan-1-ol.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)butan-1-ol?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)butan-1-ol is CCC(CO)N1Cc2ccccc2C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)butan-1-ol?
The InChIKey is OGAAQVONYOTBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-12(9-14)13-7-10-5-3-4-6-11(10)8-13/h3-6,12,14H,2,7-9H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)butan-1-ol?
2-(1,3-dihydroisoindol-2-yl)butan-1-ol has a molecular weight of 191.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)butan-1-ol is sourced from PubChem (CID 53397875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).