2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine

C29H61NO2 — CID 57050969

IUPAC2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCC)OCCOCCN
InChIInChI=1S/C29H61NO2/c1-4-7-10-13-16-19-22-29(32-28-27-31-26-25-30,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-28,30H2,1-3H3
InChIKeyIXAQVWUICURCNQ-UHFFFAOYSA-N
MW455.81 g/mol
LogP8.97
Rot. Bonds27

About 2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine

2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine (PubChem CID 57050969) has the molecular formula C29H61NO2 and a molecular weight of 455.81 g/mol. Its IUPAC name is 2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine
PubChem CID57050969
Molecular FormulaC29H61NO2
Molecular Weight455.81 g/mol
Exact Mass455.47
IUPAC Name2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCC)OCCOCCN
InChIInChI=1S/C29H61NO2/c1-4-7-10-13-16-19-22-29(32-28-27-31-26-25-30,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-28,30H2,1-3H3
InChIKeyIXAQVWUICURCNQ-UHFFFAOYSA-N
XLogP8.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.81
LogP ≤ 58.97
H-Bond Donors ≤ 51
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 2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine?
The IUPAC name of 2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine (CID 57050969) is 2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine.
What is the SMILES notation for 2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine?
The canonical SMILES for 2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine is CCCCCCCCC(CCCCCCCC)(CCCCCCCC)OCCOCCN.
What is the InChIKey of 2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine?
The InChIKey is IXAQVWUICURCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61NO2/c1-4-7-10-13-16-19-22-29(32-28-27-31-26-25-30,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-28,30H2,1-3H3.
What are the key properties of 2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine?
2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine has a molecular weight of 455.81 g/mol, XLogP of 8.97, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9-octylheptadecan-9-yloxy)ethoxy]ethanamine is sourced from PubChem (CID 57050969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).