5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one

C14H21N3O — CID 67369722

IUPAC5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one
SMILESNCC1C=CC2=CN(C3CCCNC3)CC2C1=O
InChIInChI=1S/C14H21N3O/c15-6-10-3-4-11-8-17(9-13(11)14(10)18)12-2-1-5-16-7-12/h3-4,8,10,12-13,16H,1-2,5-7,9,15H2
InChIKeyLRWQPMKZMGDQOJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.27
Rot. Bonds2

About 5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one

5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one (PubChem CID 67369722) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one
PubChem CID67369722
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one
SMILESNCC1C=CC2=CN(C3CCCNC3)CC2C1=O
InChIInChI=1S/C14H21N3O/c15-6-10-3-4-11-8-17(9-13(11)14(10)18)12-2-1-5-16-7-12/h3-4,8,10,12-13,16H,1-2,5-7,9,15H2
InChIKeyLRWQPMKZMGDQOJ-UHFFFAOYSA-N
XLogP0.27
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one?
The IUPAC name of 5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one (CID 67369722) is 5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one.
What is the SMILES notation for 5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one?
The canonical SMILES for 5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one is NCC1C=CC2=CN(C3CCCNC3)CC2C1=O.
What is the InChIKey of 5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one?
The InChIKey is LRWQPMKZMGDQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c15-6-10-3-4-11-8-17(9-13(11)14(10)18)12-2-1-5-16-7-12/h3-4,8,10,12-13,16H,1-2,5-7,9,15H2.
What are the key properties of 5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one?
5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one has a molecular weight of 247.34 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-piperidin-3-yl-3a,5-dihydro-3H-isoindol-4-one is sourced from PubChem (CID 67369722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).