7-amino-2-(4-hydroxybutyl)isoindol-1-ol

C12H16N2O2 — CID 91530709

IUPAC7-amino-2-(4-hydroxybutyl)isoindol-1-ol
SMILESNc1cccc2cn(CCCCO)c(O)c12
InChIInChI=1S/C12H16N2O2/c13-10-5-3-4-9-8-14(6-1-2-7-15)12(16)11(9)10/h3-5,8,15-16H,1-2,6-7,13H2
InChIKeyXEECFDYUNMHUCK-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.70
Rot. Bonds4

About 7-amino-2-(4-hydroxybutyl)isoindol-1-ol

7-amino-2-(4-hydroxybutyl)isoindol-1-ol (PubChem CID 91530709) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 7-amino-2-(4-hydroxybutyl)isoindol-1-ol.

Molecular Properties

Compound Name7-amino-2-(4-hydroxybutyl)isoindol-1-ol
PubChem CID91530709
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name7-amino-2-(4-hydroxybutyl)isoindol-1-ol
SMILESNc1cccc2cn(CCCCO)c(O)c12
InChIInChI=1S/C12H16N2O2/c13-10-5-3-4-9-8-14(6-1-2-7-15)12(16)11(9)10/h3-5,8,15-16H,1-2,6-7,13H2
InChIKeyXEECFDYUNMHUCK-UHFFFAOYSA-N
XLogP1.70
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(4-hydroxybutyl)isoindol-1-ol?
The IUPAC name of 7-amino-2-(4-hydroxybutyl)isoindol-1-ol (CID 91530709) is 7-amino-2-(4-hydroxybutyl)isoindol-1-ol.
What is the SMILES notation for 7-amino-2-(4-hydroxybutyl)isoindol-1-ol?
The canonical SMILES for 7-amino-2-(4-hydroxybutyl)isoindol-1-ol is Nc1cccc2cn(CCCCO)c(O)c12.
What is the InChIKey of 7-amino-2-(4-hydroxybutyl)isoindol-1-ol?
The InChIKey is XEECFDYUNMHUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-10-5-3-4-9-8-14(6-1-2-7-15)12(16)11(9)10/h3-5,8,15-16H,1-2,6-7,13H2.
What are the key properties of 7-amino-2-(4-hydroxybutyl)isoindol-1-ol?
7-amino-2-(4-hydroxybutyl)isoindol-1-ol has a molecular weight of 220.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(4-hydroxybutyl)isoindol-1-ol is sourced from PubChem (CID 91530709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).