2,6-diamino-2-ethylhexanoic acid

C8H18N2O2 — CID 22507564

IUPAC2,6-diamino-2-ethylhexanoic acid
SMILESCCC(N)(CCCCN)C(=O)O
InChIInChI=1S/C8H18N2O2/c1-2-8(10,7(11)12)5-3-4-6-9/h2-6,9-10H2,1H3,(H,11,12)
InChIKeyPPKOLDBWGDTKKT-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.31
Rot. Bonds6

About 2,6-diamino-2-ethylhexanoic acid

2,6-diamino-2-ethylhexanoic acid (PubChem CID 22507564) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2,6-diamino-2-ethylhexanoic acid.

Molecular Properties

Compound Name2,6-diamino-2-ethylhexanoic acid
PubChem CID22507564
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name2,6-diamino-2-ethylhexanoic acid
SMILESCCC(N)(CCCCN)C(=O)O
InChIInChI=1S/C8H18N2O2/c1-2-8(10,7(11)12)5-3-4-6-9/h2-6,9-10H2,1H3,(H,11,12)
InChIKeyPPKOLDBWGDTKKT-UHFFFAOYSA-N
XLogP0.31
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.31
H-Bond Donors ≤ 53
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 2,6-diamino-2-ethylhexanoic acid?
The IUPAC name of 2,6-diamino-2-ethylhexanoic acid (CID 22507564) is 2,6-diamino-2-ethylhexanoic acid.
What is the SMILES notation for 2,6-diamino-2-ethylhexanoic acid?
The canonical SMILES for 2,6-diamino-2-ethylhexanoic acid is CCC(N)(CCCCN)C(=O)O.
What is the InChIKey of 2,6-diamino-2-ethylhexanoic acid?
The InChIKey is PPKOLDBWGDTKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-2-8(10,7(11)12)5-3-4-6-9/h2-6,9-10H2,1H3,(H,11,12).
What are the key properties of 2,6-diamino-2-ethylhexanoic acid?
2,6-diamino-2-ethylhexanoic acid has a molecular weight of 174.24 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-2-ethylhexanoic acid is sourced from PubChem (CID 22507564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).