1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine

C22H33FN2OSi — CID 68804527

IUPAC1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine
SMILESCN(Cc1ccccc1)c1c(F)cc(N)cc1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33FN2OSi/c1-22(2,3)27(5,6)26-13-12-18-14-19(24)15-20(23)21(18)25(4)16-17-10-8-7-9-11-17/h7-11,14-15H,12-13,16,24H2,1-6H3
InChIKeyDRYRALAQZMMZMY-UHFFFAOYSA-N
MW388.60 g/mol
LogP5.61
Rot. Bonds7

About 1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine

1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine (PubChem CID 68804527) has the molecular formula C22H33FN2OSi and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine
PubChem CID68804527
Molecular FormulaC22H33FN2OSi
Molecular Weight388.60 g/mol
Exact Mass388.23
IUPAC Name1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine
SMILESCN(Cc1ccccc1)c1c(F)cc(N)cc1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33FN2OSi/c1-22(2,3)27(5,6)26-13-12-18-14-19(24)15-20(23)21(18)25(4)16-17-10-8-7-9-11-17/h7-11,14-15H,12-13,16,24H2,1-6H3
InChIKeyDRYRALAQZMMZMY-UHFFFAOYSA-N
XLogP5.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine (CID 68804527) is 1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine is CN(Cc1ccccc1)c1c(F)cc(N)cc1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine?
The InChIKey is DRYRALAQZMMZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2OSi/c1-22(2,3)27(5,6)26-13-12-18-14-19(24)15-20(23)21(18)25(4)16-17-10-8-7-9-11-17/h7-11,14-15H,12-13,16,24H2,1-6H3.
What are the key properties of 1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine?
1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine has a molecular weight of 388.60 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 68804527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).