N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline

C24H33NSi — CID 140776534

IUPACN-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline
SMILESCC(C)[Si](C#Cc1ccc(NCc2ccccc2)cc1)(C(C)C)C(C)C
InChIInChI=1S/C24H33NSi/c1-19(2)26(20(3)4,21(5)6)17-16-22-12-14-24(15-13-22)25-18-23-10-8-7-9-11-23/h7-15,19-21,25H,18H2,1-6H3
InChIKeyKTASQKTXUZWUGL-UHFFFAOYSA-N
MW363.62 g/mol
LogP6.87
Rot. Bonds6

About N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline

N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline (PubChem CID 140776534) has the molecular formula C24H33NSi and a molecular weight of 363.62 g/mol. Its IUPAC name is N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline.

Molecular Properties

Compound NameN-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline
PubChem CID140776534
Molecular FormulaC24H33NSi
Molecular Weight363.62 g/mol
Exact Mass363.24
IUPAC NameN-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline
SMILESCC(C)[Si](C#Cc1ccc(NCc2ccccc2)cc1)(C(C)C)C(C)C
InChIInChI=1S/C24H33NSi/c1-19(2)26(20(3)4,21(5)6)17-16-22-12-14-24(15-13-22)25-18-23-10-8-7-9-11-23/h7-15,19-21,25H,18H2,1-6H3
InChIKeyKTASQKTXUZWUGL-UHFFFAOYSA-N
XLogP6.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.62
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline?
The IUPAC name of N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline (CID 140776534) is N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline.
What is the SMILES notation for N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline?
The canonical SMILES for N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline is CC(C)[Si](C#Cc1ccc(NCc2ccccc2)cc1)(C(C)C)C(C)C.
What is the InChIKey of N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline?
The InChIKey is KTASQKTXUZWUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NSi/c1-19(2)26(20(3)4,21(5)6)17-16-22-12-14-24(15-13-22)25-18-23-10-8-7-9-11-23/h7-15,19-21,25H,18H2,1-6H3.
What are the key properties of N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline?
N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline has a molecular weight of 363.62 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-tri(propan-2-yl)silylethynyl]aniline is sourced from PubChem (CID 140776534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).