3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine

C17H31NO5Si2 — CID 164816495

IUPAC3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine
SMILESCCO[Si](OCC)(OCC)c1ccc2c(c1)CO[Si](C)(CCCN)O2
InChIInChI=1S/C17H31NO5Si2/c1-5-19-25(20-6-2,21-7-3)16-9-10-17-15(13-16)14-22-24(4,23-17)12-8-11-18/h9-10,13H,5-8,11-12,14,18H2,1-4H3
InChIKeyXIMSPMQOLHNJJT-UHFFFAOYSA-N
MW385.61 g/mol
LogP2.27
Rot. Bonds10

About 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine

3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine (PubChem CID 164816495) has the molecular formula C17H31NO5Si2 and a molecular weight of 385.61 g/mol. Its IUPAC name is 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine
PubChem CID164816495
Molecular FormulaC17H31NO5Si2
Molecular Weight385.61 g/mol
Exact Mass385.17
IUPAC Name3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine
SMILESCCO[Si](OCC)(OCC)c1ccc2c(c1)CO[Si](C)(CCCN)O2
InChIInChI=1S/C17H31NO5Si2/c1-5-19-25(20-6-2,21-7-3)16-9-10-17-15(13-16)14-22-24(4,23-17)12-8-11-18/h9-10,13H,5-8,11-12,14,18H2,1-4H3
InChIKeyXIMSPMQOLHNJJT-UHFFFAOYSA-N
XLogP2.27
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.61
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine?
The IUPAC name of 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine (CID 164816495) is 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine.
What is the SMILES notation for 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine?
The canonical SMILES for 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine is CCO[Si](OCC)(OCC)c1ccc2c(c1)CO[Si](C)(CCCN)O2.
What is the InChIKey of 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine?
The InChIKey is XIMSPMQOLHNJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5Si2/c1-5-19-25(20-6-2,21-7-3)16-9-10-17-15(13-16)14-22-24(4,23-17)12-8-11-18/h9-10,13H,5-8,11-12,14,18H2,1-4H3.
What are the key properties of 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine?
3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine has a molecular weight of 385.61 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-6-triethoxysilyl-4H-1,3,2-benzodioxasilin-2-yl)propan-1-amine is sourced from PubChem (CID 164816495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).