N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline

C15H24N2O3Si — CID 140848670

IUPACN-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline
SMILES[C-]#[N+]CCN(CCC[Si](OC)(OC)OC)c1ccccc1
InChIInChI=1S/C15H24N2O3Si/c1-16-11-13-17(15-9-6-5-7-10-15)12-8-14-21(18-2,19-3)20-4/h5-7,9-10H,8,11-14H2,2-4H3
InChIKeyQPIYWHWJJFFEGL-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.68
Rot. Bonds10

About N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline

N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline (PubChem CID 140848670) has the molecular formula C15H24N2O3Si and a molecular weight of 308.45 g/mol. Its IUPAC name is N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline.

Molecular Properties

Compound NameN-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline
PubChem CID140848670
Molecular FormulaC15H24N2O3Si
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline
SMILES[C-]#[N+]CCN(CCC[Si](OC)(OC)OC)c1ccccc1
InChIInChI=1S/C15H24N2O3Si/c1-16-11-13-17(15-9-6-5-7-10-15)12-8-14-21(18-2,19-3)20-4/h5-7,9-10H,8,11-14H2,2-4H3
InChIKeyQPIYWHWJJFFEGL-UHFFFAOYSA-N
XLogP2.68
TPSA35.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline?
The IUPAC name of N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline (CID 140848670) is N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline.
What is the SMILES notation for N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline?
The canonical SMILES for N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline is [C-]#[N+]CCN(CCC[Si](OC)(OC)OC)c1ccccc1.
What is the InChIKey of N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline?
The InChIKey is QPIYWHWJJFFEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3Si/c1-16-11-13-17(15-9-6-5-7-10-15)12-8-14-21(18-2,19-3)20-4/h5-7,9-10H,8,11-14H2,2-4H3.
What are the key properties of N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline?
N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline has a molecular weight of 308.45 g/mol, XLogP of 2.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline is sourced from PubChem (CID 140848670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).