2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine

C25H53NO2 — CID 134217981

IUPAC2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine
SMILESCCCCCCCC(CCCCCC)CCC(C)(C)OCC(C)(C)OCCN
InChIInChI=1S/C25H53NO2/c1-7-9-11-13-15-17-23(16-14-12-10-8-2)18-19-24(3,4)28-22-25(5,6)27-21-20-26/h23H,7-22,26H2,1-6H3
InChIKeyVTVXOGQROSQZAK-UHFFFAOYSA-N
MW399.70 g/mol
LogP7.26
Rot. Bonds20

About 2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine

2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine (PubChem CID 134217981) has the molecular formula C25H53NO2 and a molecular weight of 399.70 g/mol. Its IUPAC name is 2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine.

Molecular Properties

Compound Name2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine
PubChem CID134217981
Molecular FormulaC25H53NO2
Molecular Weight399.70 g/mol
Exact Mass399.41
IUPAC Name2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine
SMILESCCCCCCCC(CCCCCC)CCC(C)(C)OCC(C)(C)OCCN
InChIInChI=1S/C25H53NO2/c1-7-9-11-13-15-17-23(16-14-12-10-8-2)18-19-24(3,4)28-22-25(5,6)27-21-20-26/h23H,7-22,26H2,1-6H3
InChIKeyVTVXOGQROSQZAK-UHFFFAOYSA-N
XLogP7.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.70
LogP ≤ 57.26
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-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine?
The IUPAC name of 2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine (CID 134217981) is 2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine.
What is the SMILES notation for 2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine?
The canonical SMILES for 2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine is CCCCCCCC(CCCCCC)CCC(C)(C)OCC(C)(C)OCCN.
What is the InChIKey of 2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine?
The InChIKey is VTVXOGQROSQZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NO2/c1-7-9-11-13-15-17-23(16-14-12-10-8-2)18-19-24(3,4)28-22-25(5,6)27-21-20-26/h23H,7-22,26H2,1-6H3.
What are the key properties of 2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine?
2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine has a molecular weight of 399.70 g/mol, XLogP of 7.26, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-hexyl-2-methyldodecan-2-yl)oxy-2-methylpropan-2-yl]oxyethanamine is sourced from PubChem (CID 134217981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).