2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine

C22H47NO2 — CID 87914026

IUPAC2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine
SMILESCC(CCOCCNCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C22H47NO2/c1-19(17-21(3,4)5)9-13-24-15-11-23-12-16-25-14-10-20(2)18-22(6,7)8/h19-20,23H,9-18H2,1-8H3
InChIKeyPEWBHPHQRWHIFJ-UHFFFAOYSA-N
MW357.62 g/mol
LogP5.53
Rot. Bonds14

About 2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine

2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine (PubChem CID 87914026) has the molecular formula C22H47NO2 and a molecular weight of 357.62 g/mol. Its IUPAC name is 2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine.

Molecular Properties

Compound Name2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine
PubChem CID87914026
Molecular FormulaC22H47NO2
Molecular Weight357.62 g/mol
Exact Mass357.36
IUPAC Name2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine
SMILESCC(CCOCCNCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C22H47NO2/c1-19(17-21(3,4)5)9-13-24-15-11-23-12-16-25-14-10-20(2)18-22(6,7)8/h19-20,23H,9-18H2,1-8H3
InChIKeyPEWBHPHQRWHIFJ-UHFFFAOYSA-N
XLogP5.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 55.53
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-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine?
The IUPAC name of 2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine (CID 87914026) is 2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine.
What is the SMILES notation for 2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine?
The canonical SMILES for 2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine is CC(CCOCCNCCOCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine?
The InChIKey is PEWBHPHQRWHIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO2/c1-19(17-21(3,4)5)9-13-24-15-11-23-12-16-25-14-10-20(2)18-22(6,7)8/h19-20,23H,9-18H2,1-8H3.
What are the key properties of 2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine?
2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine has a molecular weight of 357.62 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,5-trimethylhexoxy)-N-[2-(3,5,5-trimethylhexoxy)ethyl]ethanamine is sourced from PubChem (CID 87914026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).