1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one

C25H36ClNO2Si — CID 159768408

IUPAC1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one
SMILESCCC(=O)CN(CCl)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H36ClNO2Si/c1-5-22(28)20-27(21-26)18-12-13-19-29-30(25(2,3)4,23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17H,5,12-13,18-21H2,1-4H3
InChIKeyPJSVXYOXFXRUSD-UHFFFAOYSA-N
MW446.11 g/mol
LogP4.82
Rot. Bonds12

About 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one

1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one (PubChem CID 159768408) has the molecular formula C25H36ClNO2Si and a molecular weight of 446.11 g/mol. Its IUPAC name is 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one.

Molecular Properties

Compound Name1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one
PubChem CID159768408
Molecular FormulaC25H36ClNO2Si
Molecular Weight446.11 g/mol
Exact Mass445.22
IUPAC Name1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one
SMILESCCC(=O)CN(CCl)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H36ClNO2Si/c1-5-22(28)20-27(21-26)18-12-13-19-29-30(25(2,3)4,23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17H,5,12-13,18-21H2,1-4H3
InChIKeyPJSVXYOXFXRUSD-UHFFFAOYSA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.11
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 2-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(2-oxobutyl)amino]acetate
CID 157143276
4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoyl chloride
CID 174145246
10-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(10-hydroxydecyl)amino]decan-1-ol
CID 169273518
2-[benzyl-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]acetic acid
CID 67674409
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
8-bromooctoxy-tert-butyl-diphenylsilane
CID 22444390
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
N-(5-bromopentyl)-N-propan-2-ylheptanamide;N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide
CID 158723430
2-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]ethanol
CID 156707018

Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one?
The IUPAC name of 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one (CID 159768408) is 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one.
What is the SMILES notation for 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one?
The canonical SMILES for 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one is CCC(=O)CN(CCl)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one?
The InChIKey is PJSVXYOXFXRUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClNO2Si/c1-5-22(28)20-27(21-26)18-12-13-19-29-30(25(2,3)4,23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17H,5,12-13,18-21H2,1-4H3.
What are the key properties of 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one?
1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one has a molecular weight of 446.11 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(diphenyl)silyl]oxybutyl-(chloromethyl)amino]butan-2-one is sourced from PubChem (CID 159768408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).