4-amino-2-(2-methylpropyl)-3H-isoindol-1-one

C12H16N2O — CID 82165756

IUPAC4-amino-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)CN1Cc2c(N)cccc2C1=O
InChIInChI=1S/C12H16N2O/c1-8(2)6-14-7-10-9(12(14)15)4-3-5-11(10)13/h3-5,8H,6-7,13H2,1-2H3
InChIKeyHBQYSSRXGNKFMU-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.88
Rot. Bonds2

About 4-amino-2-(2-methylpropyl)-3H-isoindol-1-one

4-amino-2-(2-methylpropyl)-3H-isoindol-1-one (PubChem CID 82165756) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-amino-2-(2-methylpropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-(2-methylpropyl)-3H-isoindol-1-one
PubChem CID82165756
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-amino-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)CN1Cc2c(N)cccc2C1=O
InChIInChI=1S/C12H16N2O/c1-8(2)6-14-7-10-9(12(14)15)4-3-5-11(10)13/h3-5,8H,6-7,13H2,1-2H3
InChIKeyHBQYSSRXGNKFMU-UHFFFAOYSA-N
XLogP1.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylpropyl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-(2-methylpropyl)-3H-isoindol-1-one (CID 82165756) is 4-amino-2-(2-methylpropyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-(2-methylpropyl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-(2-methylpropyl)-3H-isoindol-1-one is CC(C)CN1Cc2c(N)cccc2C1=O.
What is the InChIKey of 4-amino-2-(2-methylpropyl)-3H-isoindol-1-one?
The InChIKey is HBQYSSRXGNKFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8(2)6-14-7-10-9(12(14)15)4-3-5-11(10)13/h3-5,8H,6-7,13H2,1-2H3.
What are the key properties of 4-amino-2-(2-methylpropyl)-3H-isoindol-1-one?
4-amino-2-(2-methylpropyl)-3H-isoindol-1-one has a molecular weight of 204.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methylpropyl)-3H-isoindol-1-one is sourced from PubChem (CID 82165756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).