N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine

C23H40N2O — CID 46890025

IUPACN-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1ccc(OCCCCCCCCN2CCCC2)cc1
InChIInChI=1S/C23H40N2O/c1-3-24(4-2)21-22-13-15-23(16-14-22)26-20-12-8-6-5-7-9-17-25-18-10-11-19-25/h13-16H,3-12,17-21H2,1-2H3
InChIKeyZAAFUWUASIUWDU-UHFFFAOYSA-N
MW360.59 g/mol
LogP5.34
Rot. Bonds14

About N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine

N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine (PubChem CID 46890025) has the molecular formula C23H40N2O and a molecular weight of 360.59 g/mol. Its IUPAC name is N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine
PubChem CID46890025
Molecular FormulaC23H40N2O
Molecular Weight360.59 g/mol
Exact Mass360.31
IUPAC NameN-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1ccc(OCCCCCCCCN2CCCC2)cc1
InChIInChI=1S/C23H40N2O/c1-3-24(4-2)21-22-13-15-23(16-14-22)26-20-12-8-6-5-7-9-17-25-18-10-11-19-25/h13-16H,3-12,17-21H2,1-2H3
InChIKeyZAAFUWUASIUWDU-UHFFFAOYSA-N
XLogP5.34
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine (CID 46890025) is N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine is CCN(CC)Cc1ccc(OCCCCCCCCN2CCCC2)cc1.
What is the InChIKey of N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine?
The InChIKey is ZAAFUWUASIUWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O/c1-3-24(4-2)21-22-13-15-23(16-14-22)26-20-12-8-6-5-7-9-17-25-18-10-11-19-25/h13-16H,3-12,17-21H2,1-2H3.
What are the key properties of N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine?
N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine has a molecular weight of 360.59 g/mol, XLogP of 5.34, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-(8-pyrrolidin-1-yloctoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 46890025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).