Metabolite 1-N-acetyltriethylenetetramine

Name
1-N-acetyltriethylenetetramine
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 188.275
Monoisotopic: 188.16371128
Chemical Formula
C8H20N4O
InChI Key
GMXQUOKWLVCFEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H20N4O/c1-8(13)12-7-6-11-5-4-10-3-2-9/h10-11H,2-7,9H2,1H3,(H,12,13)
IUPAC Name
N-[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]acetamide
SMILES
CC(=O)NCCNCCNCCN
Reactions
External Links
ChemSpider
8488911
ChEMBL
CHEMBL3526873
Predicted Properties
PropertyValueSource
Water Solubility0.7 mg/mLALOGPS
logP-1.7ALOGPS
logP-2.3ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.4ChemAxon
pKa (Strongest Basic)9.56ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area79.18 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity52.76 m3·mol-1ChemAxon
Polarizability22.26 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon