3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane

C13H20N2O2 — CID 91105211

IUPAC3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane
SMILESCC.CN1C(=O)c2ccccc2C1(CN)CO
InChIInChI=1S/C11H14N2O2.C2H6/c1-13-10(15)8-4-2-3-5-9(8)11(13,6-12)7-14;1-2/h2-5,14H,6-7,12H2,1H3;1-2H3
InChIKeyVUPNPTIARVHWSM-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.94
Rot. Bonds2

About 3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane

3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane (PubChem CID 91105211) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane.

Molecular Properties

Compound Name3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane
PubChem CID91105211
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane
SMILESCC.CN1C(=O)c2ccccc2C1(CN)CO
InChIInChI=1S/C11H14N2O2.C2H6/c1-13-10(15)8-4-2-3-5-9(8)11(13,6-12)7-14;1-2/h2-5,14H,6-7,12H2,1H3;1-2H3
InChIKeyVUPNPTIARVHWSM-UHFFFAOYSA-N
XLogP0.94
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane?
The IUPAC name of 3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane (CID 91105211) is 3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane.
What is the SMILES notation for 3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane?
The canonical SMILES for 3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane is CC.CN1C(=O)c2ccccc2C1(CN)CO.
What is the InChIKey of 3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane?
The InChIKey is VUPNPTIARVHWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2.C2H6/c1-13-10(15)8-4-2-3-5-9(8)11(13,6-12)7-14;1-2/h2-5,14H,6-7,12H2,1H3;1-2H3.
What are the key properties of 3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane?
3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane has a molecular weight of 236.31 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane is sourced from PubChem (CID 91105211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).