1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine

C21H26N2O — CID 54513900

IUPAC1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine
SMILESC1=CC2=C(CC1)C(c1cccc(OCCN3CCNCC3)c1)=CC2
InChIInChI=1S/C21H26N2O/c1-2-7-20-17(4-1)8-9-21(20)18-5-3-6-19(16-18)24-15-14-23-12-10-22-11-13-23/h1,3-6,9,16,22H,2,7-8,10-15H2
InChIKeyYLBCXSNNJQOOMA-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.40
Rot. Bonds5

About 1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine

1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine (PubChem CID 54513900) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine
PubChem CID54513900
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine
SMILESC1=CC2=C(CC1)C(c1cccc(OCCN3CCNCC3)c1)=CC2
InChIInChI=1S/C21H26N2O/c1-2-7-20-17(4-1)8-9-21(20)18-5-3-6-19(16-18)24-15-14-23-12-10-22-11-13-23/h1,3-6,9,16,22H,2,7-8,10-15H2
InChIKeyYLBCXSNNJQOOMA-UHFFFAOYSA-N
XLogP3.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine?
The IUPAC name of 1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine (CID 54513900) is 1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine.
What is the SMILES notation for 1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine?
The canonical SMILES for 1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine is C1=CC2=C(CC1)C(c1cccc(OCCN3CCNCC3)c1)=CC2.
What is the InChIKey of 1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine?
The InChIKey is YLBCXSNNJQOOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-2-7-20-17(4-1)8-9-21(20)18-5-3-6-19(16-18)24-15-14-23-12-10-22-11-13-23/h1,3-6,9,16,22H,2,7-8,10-15H2.
What are the key properties of 1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine?
1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine has a molecular weight of 322.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(6,7-dihydro-3H-inden-1-yl)phenoxy]ethyl]piperazine is sourced from PubChem (CID 54513900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).