2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole

C14H23N3 — CID 70172961

IUPAC2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole
SMILESCCN1CCNCC1N1CC2C=CC=CC2C1
InChIInChI=1S/C14H23N3/c1-2-16-8-7-15-9-14(16)17-10-12-5-3-4-6-13(12)11-17/h3-6,12-15H,2,7-11H2,1H3
InChIKeyULTLYSCOQYVXRB-UHFFFAOYSA-N
MW233.36 g/mol
LogP0.91
Rot. Bonds2

About 2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole

2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole (PubChem CID 70172961) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole.

Molecular Properties

Compound Name2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole
PubChem CID70172961
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole
SMILESCCN1CCNCC1N1CC2C=CC=CC2C1
InChIInChI=1S/C14H23N3/c1-2-16-8-7-15-9-14(16)17-10-12-5-3-4-6-13(12)11-17/h3-6,12-15H,2,7-11H2,1H3
InChIKeyULTLYSCOQYVXRB-UHFFFAOYSA-N
XLogP0.91
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole?
The IUPAC name of 2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole (CID 70172961) is 2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole.
What is the SMILES notation for 2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole?
The canonical SMILES for 2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole is CCN1CCNCC1N1CC2C=CC=CC2C1.
What is the InChIKey of 2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole?
The InChIKey is ULTLYSCOQYVXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-2-16-8-7-15-9-14(16)17-10-12-5-3-4-6-13(12)11-17/h3-6,12-15H,2,7-11H2,1H3.
What are the key properties of 2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole?
2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole has a molecular weight of 233.36 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperazin-2-yl)-1,3,3a,7a-tetrahydroisoindole is sourced from PubChem (CID 70172961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).