Record Information
Version1.0
Creation Date2016-05-19 03:44:45 UTC
Update Date2016-11-09 01:14:27 UTC
Accession NumberCHEM011786
Identification
Common Name1-Propanamine, 3-(diethoxymethylsilyl)-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC8H21NO2Si
Average Molecular Mass191.346 g/mol
Monoisotopic Mass191.134 g/mol
CAS Registry Number3179-76-8
IUPAC Name(3-aminopropyl)diethoxymethylsilane
Traditional Name(3-aminopropyl)diethoxymethylsilane
SMILESCCO[Si](C)(CCCN)OCC
InChI IdentifierInChI=1S/C8H21NO2Si/c1-4-10-12(3,11-5-2)8-6-7-9/h4-9H2,1-3H3
InChI KeyHXLAEGYMDGUSBD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkoxysilanes. These are organosilicon compounds with the general formula RO[Si](OR')(R'')(R''') (R,R' = organyl; R'',R''' = any atom).
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentAlkoxysilanes
Alternative Parents
Substituents
  • Alkoxysilane
  • Silyl ether
  • Organoheterosilane
  • Organic metalloid salt
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.35 g/LALOGPS
logP1.82ALOGPS
logP0.31ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.48 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.21 m³·mol⁻¹ChemAxon
Polarizability21.86 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0900000000-487d4c7deb757ab45800Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-9800000000-fb8a6c222d9a1533caf5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-3900000000-d85aeb8862ed55333054Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lu-0900000000-6a512cbd0fb28c359a50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052o-7900000000-e98d2c7f7b258ce51a55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9400000000-f3e025018ceaa4809a35Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID18511
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available