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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Related Compounds

4-butan-2-yl-2,3-dihydroisoindol-1-one;molecular hydrogen
CID 166478199
piperidine-2,6-dione;4-propan-2-yl-2,3-dihydroisoindol-1-one
CID 156794502
methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate
CID 171864295
4-(2-methylphenyl)-2,3-dihydroisoindol-1-one
CID 172876033
4,5-dimethyl-2,3-dihydroisoindol-1-one
CID 57076044
3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone
CID 102364029
4-(4-chlorophenyl)-2,3-dihydroisoindol-1-one
CID 172769018
4-(2-fluoroethoxy)-2,3-dihydroisoindol-1-one
CID 171810063
3-(1-aminoethyl)-1H-pyridin-2-one
CID 12982899
3-[(1R)-1-aminoethyl]-1H-pyridin-2-one
CID 55263461
4-thiophen-3-yl-2,3-dihydroisoindol-1-one
CID 175996469
6-(1-aminoethyl)-2,3-dihydroisoindol-1-one
CID 84717751

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).