2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine

C22H48N2O — CID 88796465

IUPAC2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine
SMILESCCCCC(CC)CNCCCOCCCNCC(CC)CCCC
InChIInChI=1S/C22H48N2O/c1-5-9-13-21(7-3)19-23-15-11-17-25-18-12-16-24-20-22(8-4)14-10-6-2/h21-24H,5-20H2,1-4H3
InChIKeyURAOXDGUBCVAID-UHFFFAOYSA-N
MW356.64 g/mol
LogP5.40
Rot. Bonds20

About 2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine

2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine (PubChem CID 88796465) has the molecular formula C22H48N2O and a molecular weight of 356.64 g/mol. Its IUPAC name is 2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine.

Molecular Properties

Compound Name2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine
PubChem CID88796465
Molecular FormulaC22H48N2O
Molecular Weight356.64 g/mol
Exact Mass356.38
IUPAC Name2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine
SMILESCCCCC(CC)CNCCCOCCCNCC(CC)CCCC
InChIInChI=1S/C22H48N2O/c1-5-9-13-21(7-3)19-23-15-11-17-25-18-12-16-24-20-22(8-4)14-10-6-2/h21-24H,5-20H2,1-4H3
InChIKeyURAOXDGUBCVAID-UHFFFAOYSA-N
XLogP5.40
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 55.40
H-Bond Donors ≤ 52
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-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine?
The IUPAC name of 2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine (CID 88796465) is 2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine.
What is the SMILES notation for 2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine?
The canonical SMILES for 2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine is CCCCC(CC)CNCCCOCCCNCC(CC)CCCC.
What is the InChIKey of 2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine?
The InChIKey is URAOXDGUBCVAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O/c1-5-9-13-21(7-3)19-23-15-11-17-25-18-12-16-24-20-22(8-4)14-10-6-2/h21-24H,5-20H2,1-4H3.
What are the key properties of 2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine?
2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine has a molecular weight of 356.64 g/mol, XLogP of 5.40, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine is sourced from PubChem (CID 88796465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).