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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Related Compounds

N-(4-azidobutyl)-N-(4-trimethoxysilylbutyl)aniline
CID 57208848
CID 153437996
CID 153437996
N-phenyl-N-(3-trimethoxysilylpropyl)carbamoyl fluoride
CID 23561714
N,N-dibutyl-1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-amine chloride
CID 19897981
N-(3-fluoropropyl)-N-(3-methoxypropyl)aniline
CID 155270742
N,N-bis(2-phenylethyl)-3-trimethoxysilylpropan-1-amine
CID 141324806
N,N-bis(2-isocyanoethyl)-5-trimethoxysilylpentan-1-amine;N,N-bis(2-isocyanoethyl)-3-tri(propan-2-yloxy)silylpropan-1-amine;N-ethyl-N-(2-isocyanoethyl)-3-trimethoxysilylpropan-1-amine;3-[2-isocyanoethyl-[2-[2-isocyanoethyl(3-trimethoxysilylpropyl)amino]ethyl]amino]propanenitrile;N-(2-isocyanoethyl)-N-methyl-3-trimethoxysilylpropan-1-amine;3-[4-(2-isocyanoethyl)piperazin-1-yl]propyl-trimethoxysilane;N-(2-isocyanoethyl)-N-propan-2-yl-3-trimethoxysilylpropan-1-amine;N-(2-isocyanoethyl)-N-(3-trimethoxysilylpropyl)aniline;triethoxy-[3-[4-(2-isocyanoethyl)piperazin-1-yl]propyl]silane
CID 160671691
tert-butyl N-phenyl-N-(3-trimethoxysilylpropyl)carbamate
CID 19019620
3,3,3-trifluoro-N-phenyl-N-(3-trimethoxysilylpropyl)propanamide
CID 59966866
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
2-nitro-N-phenyl-N-(3-trimethoxysilylpropyl)benzenesulfonamide
CID 90145322

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).