(6-aminohexylamino) acetate

C8H18N2O2 — CID 86757233

IUPAC(6-aminohexylamino) acetate
SMILESCC(=O)ONCCCCCCN
InChIInChI=1S/C8H18N2O2/c1-8(11)12-10-7-5-3-2-4-6-9/h10H,2-7,9H2,1H3
InChIKeyXQBVFQGLSLCOIT-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.57
Rot. Bonds7

About (6-aminohexylamino) acetate

(6-aminohexylamino) acetate (PubChem CID 86757233) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is (6-aminohexylamino) acetate.

Molecular Properties

Compound Name(6-aminohexylamino) acetate
PubChem CID86757233
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name(6-aminohexylamino) acetate
SMILESCC(=O)ONCCCCCCN
InChIInChI=1S/C8H18N2O2/c1-8(11)12-10-7-5-3-2-4-6-9/h10H,2-7,9H2,1H3
InChIKeyXQBVFQGLSLCOIT-UHFFFAOYSA-N
XLogP0.57
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-aminohexylamino) acetate?
The IUPAC name of (6-aminohexylamino) acetate (CID 86757233) is (6-aminohexylamino) acetate.
What is the SMILES notation for (6-aminohexylamino) acetate?
The canonical SMILES for (6-aminohexylamino) acetate is CC(=O)ONCCCCCCN.
What is the InChIKey of (6-aminohexylamino) acetate?
The InChIKey is XQBVFQGLSLCOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-8(11)12-10-7-5-3-2-4-6-9/h10H,2-7,9H2,1H3.
What are the key properties of (6-aminohexylamino) acetate?
(6-aminohexylamino) acetate has a molecular weight of 174.24 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-aminohexylamino) acetate is sourced from PubChem (CID 86757233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).