2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine

C12H22N2O2 — CID 12035380

IUPAC2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCNCC1=CC=CC1
InChIInChI=1S/C12H22N2O2/c13-5-7-15-9-10-16-8-6-14-11-12-3-1-2-4-12/h1-3,14H,4-11,13H2
InChIKeyLVMKCNFRLOUHDS-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.45
Rot. Bonds10

About 2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine

2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine (PubChem CID 12035380) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine
PubChem CID12035380
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCNCC1=CC=CC1
InChIInChI=1S/C12H22N2O2/c13-5-7-15-9-10-16-8-6-14-11-12-3-1-2-4-12/h1-3,14H,4-11,13H2
InChIKeyLVMKCNFRLOUHDS-UHFFFAOYSA-N
XLogP0.45
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine (CID 12035380) is 2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine is NCCOCCOCCNCC1=CC=CC1.
What is the InChIKey of 2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine?
The InChIKey is LVMKCNFRLOUHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c13-5-7-15-9-10-16-8-6-14-11-12-3-1-2-4-12/h1-3,14H,4-11,13H2.
What are the key properties of 2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine?
2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine has a molecular weight of 226.32 g/mol, XLogP of 0.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclopenta-1,3-dien-1-ylmethylamino)ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 12035380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).