4-(1-aminoethyl)-2,3-dihydroisoindol-1-one

C10H12N2O — CID 84717756

IUPAC4-(1-aminoethyl)-2,3-dihydroisoindol-1-one
SMILESCC(N)c1cccc2c1CNC2=O
InChIInChI=1S/C10H12N2O/c1-6(11)7-3-2-4-8-9(7)5-12-10(8)13/h2-4,6H,5,11H2,1H3,(H,12,13)
InChIKeyIWKJWMMIUPWPHM-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.95
Rot. Bonds1

About 4-(1-aminoethyl)-2,3-dihydroisoindol-1-one

4-(1-aminoethyl)-2,3-dihydroisoindol-1-one (PubChem CID 84717756) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-(1-aminoethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-(1-aminoethyl)-2,3-dihydroisoindol-1-one
PubChem CID84717756
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name4-(1-aminoethyl)-2,3-dihydroisoindol-1-one
SMILESCC(N)c1cccc2c1CNC2=O
InChIInChI=1S/C10H12N2O/c1-6(11)7-3-2-4-8-9(7)5-12-10(8)13/h2-4,6H,5,11H2,1H3,(H,12,13)
InChIKeyIWKJWMMIUPWPHM-UHFFFAOYSA-N
XLogP0.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-(1-aminoethyl)-2,3-dihydroisoindol-1-one (CID 84717756) is 4-(1-aminoethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-(1-aminoethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-(1-aminoethyl)-2,3-dihydroisoindol-1-one is CC(N)c1cccc2c1CNC2=O.
What is the InChIKey of 4-(1-aminoethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is IWKJWMMIUPWPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-6(11)7-3-2-4-8-9(7)5-12-10(8)13/h2-4,6H,5,11H2,1H3,(H,12,13).
What are the key properties of 4-(1-aminoethyl)-2,3-dihydroisoindol-1-one?
4-(1-aminoethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 176.22 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 84717756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).