6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one

C14H20N2O2 — CID 112591350

IUPAC6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one
SMILESCC(C)(C)OCCN1Cc2ccc(N)cc2C1=O
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-7-6-16-9-10-4-5-11(15)8-12(10)13(16)17/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyNGVFTJRVZYMIHP-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.04
Rot. Bonds3

About 6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one

6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one (PubChem CID 112591350) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one
PubChem CID112591350
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one
SMILESCC(C)(C)OCCN1Cc2ccc(N)cc2C1=O
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-7-6-16-9-10-4-5-11(15)8-12(10)13(16)17/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyNGVFTJRVZYMIHP-UHFFFAOYSA-N
XLogP2.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one?
The IUPAC name of 6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one (CID 112591350) is 6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one is CC(C)(C)OCCN1Cc2ccc(N)cc2C1=O.
What is the InChIKey of 6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one?
The InChIKey is NGVFTJRVZYMIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)18-7-6-16-9-10-4-5-11(15)8-12(10)13(16)17/h4-5,8H,6-7,9,15H2,1-3H3.
What are the key properties of 6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one?
6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one has a molecular weight of 248.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 112591350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).