3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine

C21H46N2O4 — CID 130466407

IUPAC3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine
SMILESCCCCC(CC)(COCC(C)OCCCN)COCC(C)OCCCN
InChIInChI=1S/C21H46N2O4/c1-5-7-10-21(6-2,17-24-15-19(3)26-13-8-11-22)18-25-16-20(4)27-14-9-12-23/h19-20H,5-18,22-23H2,1-4H3
InChIKeyUVSGBTDUSLFLDJ-UHFFFAOYSA-N
MW390.61 g/mol
LogP3.11
Rot. Bonds20

About 3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine

3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine (PubChem CID 130466407) has the molecular formula C21H46N2O4 and a molecular weight of 390.61 g/mol. Its IUPAC name is 3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine.

Molecular Properties

Compound Name3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine
PubChem CID130466407
Molecular FormulaC21H46N2O4
Molecular Weight390.61 g/mol
Exact Mass390.35
IUPAC Name3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine
SMILESCCCCC(CC)(COCC(C)OCCCN)COCC(C)OCCCN
InChIInChI=1S/C21H46N2O4/c1-5-7-10-21(6-2,17-24-15-19(3)26-13-8-11-22)18-25-16-20(4)27-14-9-12-23/h19-20H,5-18,22-23H2,1-4H3
InChIKeyUVSGBTDUSLFLDJ-UHFFFAOYSA-N
XLogP3.11
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine?
The IUPAC name of 3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine (CID 130466407) is 3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine.
What is the SMILES notation for 3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine?
The canonical SMILES for 3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine is CCCCC(CC)(COCC(C)OCCCN)COCC(C)OCCCN.
What is the InChIKey of 3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine?
The InChIKey is UVSGBTDUSLFLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2O4/c1-5-7-10-21(6-2,17-24-15-19(3)26-13-8-11-22)18-25-16-20(4)27-14-9-12-23/h19-20H,5-18,22-23H2,1-4H3.
What are the key properties of 3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine?
3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine has a molecular weight of 390.61 g/mol, XLogP of 3.11, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-(3-aminopropoxy)propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-1-amine is sourced from PubChem (CID 130466407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).