3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine

C22H47NO — CID 59180726

IUPAC3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine
SMILESCCCC(CC)CCCC(CCC(CC)CCC)COCCCN
InChIInChI=1S/C22H47NO/c1-5-11-20(7-3)13-9-14-22(19-24-18-10-17-23)16-15-21(8-4)12-6-2/h20-22H,5-19,23H2,1-4H3
InChIKeyGQGVLWCQLKZODX-UHFFFAOYSA-N
MW341.62 g/mol
LogP6.57
Rot. Bonds18

About 3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine

3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine (PubChem CID 59180726) has the molecular formula C22H47NO and a molecular weight of 341.62 g/mol. Its IUPAC name is 3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine.

Molecular Properties

Compound Name3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine
PubChem CID59180726
Molecular FormulaC22H47NO
Molecular Weight341.62 g/mol
Exact Mass341.37
IUPAC Name3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine
SMILESCCCC(CC)CCCC(CCC(CC)CCC)COCCCN
InChIInChI=1S/C22H47NO/c1-5-11-20(7-3)13-9-14-22(19-24-18-10-17-23)16-15-21(8-4)12-6-2/h20-22H,5-19,23H2,1-4H3
InChIKeyGQGVLWCQLKZODX-UHFFFAOYSA-N
XLogP6.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.62
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(2-ethylhexoxy)octan-1-amine
CID 87537137
4-(butoxymethyl)nonane
CID 87066766
2-(butoxymethyl)pentane-1,5-diamine
CID 14177998
3-(6-ethyloctoxy)propan-1-amine
CID 174834787
2-(2-tetradecyloctadecoxy)ethanamine
CID 139605045
2-(2-dodecylhexadecoxy)ethanamine
CID 139605053
2-(2-hexyldecoxy)ethanamine
CID 139605050
2-(2-ethylbutoxy)ethanamine
CID 82929181
4-[4-(2-ethylpentoxy)butoxy]butan-1-ol
CID 90192987
7-(nonoxymethyl)pentadecane
CID 86224814
10-(butoxymethyl)henicosane
CID 87840055
6-(heptoxymethyl)tridecane
CID 87840359

Frequently Asked Questions

What is the IUPAC name of 3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine?
The IUPAC name of 3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine (CID 59180726) is 3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine.
What is the SMILES notation for 3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine?
The canonical SMILES for 3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine is CCCC(CC)CCCC(CCC(CC)CCC)COCCCN.
What is the InChIKey of 3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine?
The InChIKey is GQGVLWCQLKZODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO/c1-5-11-20(7-3)13-9-14-22(19-24-18-10-17-23)16-15-21(8-4)12-6-2/h20-22H,5-19,23H2,1-4H3.
What are the key properties of 3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine?
3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine has a molecular weight of 341.62 g/mol, XLogP of 6.57, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethyl-2-(3-ethylhexyl)nonoxy]propan-1-amine is sourced from PubChem (CID 59180726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).