2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine

C20H34N2O5 — CID 170868542

IUPAC2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine
SMILESNCCc1ccc(N2CCOCCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C20H34N2O5/c21-6-5-19-1-3-20(4-2-19)22-7-9-23-11-13-25-15-17-27-18-16-26-14-12-24-10-8-22/h1-4H,5-18,21H2
InChIKeyFOSQOFRJOYSSLS-UHFFFAOYSA-N
MW382.50 g/mol
LogP1.09
Rot. Bonds3

About 2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine

2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine (PubChem CID 170868542) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine
PubChem CID170868542
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Name2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine
SMILESNCCc1ccc(N2CCOCCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C20H34N2O5/c21-6-5-19-1-3-20(4-2-19)22-7-9-23-11-13-25-15-17-27-18-16-26-14-12-24-10-8-22/h1-4H,5-18,21H2
InChIKeyFOSQOFRJOYSSLS-UHFFFAOYSA-N
XLogP1.09
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine?
The IUPAC name of 2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine (CID 170868542) is 2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine?
The canonical SMILES for 2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine is NCCc1ccc(N2CCOCCOCCOCCOCCOCC2)cc1.
What is the InChIKey of 2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine?
The InChIKey is FOSQOFRJOYSSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O5/c21-6-5-19-1-3-20(4-2-19)22-7-9-23-11-13-25-15-17-27-18-16-26-14-12-24-10-8-22/h1-4H,5-18,21H2.
What are the key properties of 2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine?
2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine has a molecular weight of 382.50 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine is sourced from PubChem (CID 170868542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).