benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate

C21H24BrNO3 — CID 171383365

IUPACbenzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate
SMILESO=C(OCc1ccccc1)c1cc(Br)cc(CNCC2CCOCC2)c1
InChIInChI=1S/C21H24BrNO3/c22-20-11-18(14-23-13-16-6-8-25-9-7-16)10-19(12-20)21(24)26-15-17-4-2-1-3-5-17/h1-5,10-12,16,23H,6-9,13-15H2
InChIKeyFZFGSGJEJIPEGI-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.32
Rot. Bonds7

About benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate

benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate (PubChem CID 171383365) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate
PubChem CID171383365
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Namebenzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate
SMILESO=C(OCc1ccccc1)c1cc(Br)cc(CNCC2CCOCC2)c1
InChIInChI=1S/C21H24BrNO3/c22-20-11-18(14-23-13-16-6-8-25-9-7-16)10-19(12-20)21(24)26-15-17-4-2-1-3-5-17/h1-5,10-12,16,23H,6-9,13-15H2
InChIKeyFZFGSGJEJIPEGI-UHFFFAOYSA-N
XLogP4.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate?
The IUPAC name of benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate (CID 171383365) is benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate.
What is the SMILES notation for benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate?
The canonical SMILES for benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate is O=C(OCc1ccccc1)c1cc(Br)cc(CNCC2CCOCC2)c1.
What is the InChIKey of benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate?
The InChIKey is FZFGSGJEJIPEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c22-20-11-18(14-23-13-16-6-8-25-9-7-16)10-19(12-20)21(24)26-15-17-4-2-1-3-5-17/h1-5,10-12,16,23H,6-9,13-15H2.
What are the key properties of benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate?
benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate has a molecular weight of 418.33 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-bromo-5-[(oxan-4-ylmethylamino)methyl]benzoate is sourced from PubChem (CID 171383365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).