(3-aminopropyl)(methoxy)dimethylsilane (CED0042093)

Record Information
Version1.0
Creation Date2016-06-03 12:49:25 UTC
Update Date2026-08-23 08:02:00 UTC
Accession NumberCHEM045088
Identification
Common Name(3-aminopropyl)(methoxy)dimethylsilane
ClassSmall Molecule
Description
(3-aminopropyl)(methoxy)dimethylsilane is an organic compound with the formula C6H17NOSi and an average molecular weight of 147.29 g/mol. (3-aminopropyl)(methoxy)dimethylsilane belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. It has been found in or released from two recorded sources: drinking water (Drinking water & water supply) and antennas (Electrical & Electronic Equipment). The recorded exposure route for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
APDMS CPDMeSH
Chemical FormulaC6H17NOSi
Average Molecular Mass147.293 g/mol
Monoisotopic Mass147.108 g/mol
CAS Registry Number31024-26-7
IUPAC Name(3-aminopropyl)(methoxy)dimethylsilane
Traditional Name(3-aminopropyl)(methoxy)dimethylsilane
SMILESCO[Si](C)(C)CCCN
InChI IdentifierInChI=1S/C6H17NOSi/c1-8-9(2,3)6-4-5-7/h4-7H2,1-3H3
InChI KeyMCLXOMWIZZCOCA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylheterosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one heteroatom.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentTrialkylheterosilanes
Alternative Parents
Substituents
  • Trialkylheterosilane
  • Silyl ether
  • 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.41 g/LALOGPS
logP1.66ALOGPS
logP0.8ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area35.25 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.17 m³·mol⁻¹ChemAxon
Polarizability16.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000t-0900000000-d44e59f45d284e065006Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-6900000000-01ee3470a15e6aebaee6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ue9-5900000000-49c8bdd2227cea91657bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000j-9600000000-ad2af10b3fd756df5f53Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-9000000000-99438f2a73e7ff8e19a8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9100000000-193d31ee76065640295eNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1457.0Log mg/kg[820:2600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
506AntennasElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSpermine synthaseQ3SZA5Bos taurusPredicted (SEA)0.0778492
Click to view 3D structureMitochondrial 2-oxodicarboxylate carrierQ8BZ09Mus musculusPredicted (SEA)0.0778492
Click to view 3D structureDeoxyhypusine synthaseQ9GSW0Plasmodium falciparumPredicted (SEA)13.6236
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)1111.45
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)7.47353
Click to view 3D structurePutative agmatine deiminaseQ8DW17Streptococcus mutans serotype c (strain ATCC 700610 / UA159)Predicted (SEA)4.43741
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)1704.2
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)2350.66
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)1389.14
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)1334.34
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)1682.48
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)3624.74
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)2051.25
Click to view 3D structureSphingosine-1-phosphate transporter SPNS2Q91VM4Mus musculusPredicted (SEA)85.712
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP08909RatPredicted (SEA)4606.81
Click to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)6099.25
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)7306.62
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)7361.5
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)7398.17
Click to view 3D structureGamma-aminobutyric acid receptor subunit alpha-6P30191Rattus norvegicusPredicted (SEA)2.02408
Dual specificity tyrosine-phosphorylation-regulated kinase 2 structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 2Q92630HumansPredicted (SEA)6417.5
Click to view 3D structureDeoxyhypusine synthaseQ6AY53Rattus norvegicusPredicted (SEA)23.0434
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)6272.0
Click to view 3D structureOrnithine decarboxylaseP09057Rattus norvegicusPredicted (SEA)0.233548
Serine/threonine-protein kinase haspin structureClick to view 3D structureSerine/threonine-protein kinase haspinQ8TF76HumansPredicted (SEA)4957.83
Concentrations
Not Available
External Links
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 ID2733753
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References