2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline

C16H24INOSi — CID 175893658

IUPAC2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline
SMILESCC[Si](C#CCOCc1cccc(N)c1I)(CC)CC
InChIInChI=1S/C16H24INOSi/c1-4-20(5-2,6-3)12-8-11-19-13-14-9-7-10-15(18)16(14)17/h7,9-10H,4-6,11,13,18H2,1-3H3
InChIKeyZLIMHWALYJNAAI-UHFFFAOYSA-N
MW401.36 g/mol
LogP4.44
Rot. Bonds6

About 2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline

2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline (PubChem CID 175893658) has the molecular formula C16H24INOSi and a molecular weight of 401.36 g/mol. Its IUPAC name is 2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline.

Molecular Properties

Compound Name2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline
PubChem CID175893658
Molecular FormulaC16H24INOSi
Molecular Weight401.36 g/mol
Exact Mass401.07
IUPAC Name2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline
SMILESCC[Si](C#CCOCc1cccc(N)c1I)(CC)CC
InChIInChI=1S/C16H24INOSi/c1-4-20(5-2,6-3)12-8-11-19-13-14-9-7-10-15(18)16(14)17/h7,9-10H,4-6,11,13,18H2,1-3H3
InChIKeyZLIMHWALYJNAAI-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-[2-[[2-(3-amino-2-methylphenyl)phenyl]methoxymethyl]phenyl]-2-methylaniline
CID 70601363
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2-methyl-3-(phenylmethoxymethyl)aniline
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CID 18690512
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CID 18772079

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline?
The IUPAC name of 2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline (CID 175893658) is 2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline.
What is the SMILES notation for 2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline?
The canonical SMILES for 2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline is CC[Si](C#CCOCc1cccc(N)c1I)(CC)CC.
What is the InChIKey of 2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline?
The InChIKey is ZLIMHWALYJNAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INOSi/c1-4-20(5-2,6-3)12-8-11-19-13-14-9-7-10-15(18)16(14)17/h7,9-10H,4-6,11,13,18H2,1-3H3.
What are the key properties of 2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline?
2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline has a molecular weight of 401.36 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-(3-triethylsilylprop-2-ynoxymethyl)aniline is sourced from PubChem (CID 175893658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).