5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one

C13H19N3O — CID 162438812

IUPAC5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one
SMILESCCN(CCNC)c1ccc2c(c1)CNC2=O
InChIInChI=1S/C13H19N3O/c1-3-16(7-6-14-2)11-4-5-12-10(8-11)9-15-13(12)17/h4-5,8,14H,3,6-7,9H2,1-2H3,(H,15,17)
InChIKeyCMBGQBWUBWPNDK-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.98
Rot. Bonds5

About 5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one

5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 162438812) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one
PubChem CID162438812
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one
SMILESCCN(CCNC)c1ccc2c(c1)CNC2=O
InChIInChI=1S/C13H19N3O/c1-3-16(7-6-14-2)11-4-5-12-10(8-11)9-15-13(12)17/h4-5,8,14H,3,6-7,9H2,1-2H3,(H,15,17)
InChIKeyCMBGQBWUBWPNDK-UHFFFAOYSA-N
XLogP0.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-propoxy-2,3-dihydroisoindol-1-one
CID 158874479
6-(dimethylamino)-2,3-dihydroisoindol-1-one
CID 50941193
6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one
CID 170464517
N-ethyl-N-propyl-1,2,3,4-tetrahydroquinolin-6-amine
CID 81215271
7-(diethylamino)-4-methyl-1H-naphthalen-2-one
CID 146187300
5-prop-1-en-2-yl-2,3-dihydroisoindol-1-one
CID 89390221
3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
CID 117099943
2-methyl-N-(1-oxo-2,3-dihydroisoindol-5-yl)propanamide
CID 58181448
N'-ethyl-N'-(4-fluoro-2-methylphenyl)-N-methylethane-1,2-diamine
CID 143524177
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
N'-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 142954753
N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 62554048

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one (CID 162438812) is 5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one is CCN(CCNC)c1ccc2c(c1)CNC2=O.
What is the InChIKey of 5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is CMBGQBWUBWPNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-3-16(7-6-14-2)11-4-5-12-10(8-11)9-15-13(12)17/h4-5,8,14H,3,6-7,9H2,1-2H3,(H,15,17).
What are the key properties of 5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one?
5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 233.31 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[2-(methylamino)ethyl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 162438812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).