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

C20H22BrNO3 — CID 171383363

IUPACbenzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate
SMILESO=C(OCc1ccccc1)c1cc(Br)cc(CNC2CCOCC2)c1
InChIInChI=1S/C20H22BrNO3/c21-18-11-16(13-22-19-6-8-24-9-7-19)10-17(12-18)20(23)25-14-15-4-2-1-3-5-15/h1-5,10-12,19,22H,6-9,13-14H2
InChIKeyRJJMKUWZPNTVST-UHFFFAOYSA-N
MW404.30 g/mol
LogP4.07
Rot. Bonds6

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

benzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate (PubChem CID 171383363) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is benzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate
PubChem CID171383363
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Namebenzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate
SMILESO=C(OCc1ccccc1)c1cc(Br)cc(CNC2CCOCC2)c1
InChIInChI=1S/C20H22BrNO3/c21-18-11-16(13-22-19-6-8-24-9-7-19)10-17(12-18)20(23)25-14-15-4-2-1-3-5-15/h1-5,10-12,19,22H,6-9,13-14H2
InChIKeyRJJMKUWZPNTVST-UHFFFAOYSA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.07
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-ylamino)methyl]benzoate?
The IUPAC name of benzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate (CID 171383363) is benzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate.
What is the SMILES notation for benzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate?
The canonical SMILES for benzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate is O=C(OCc1ccccc1)c1cc(Br)cc(CNC2CCOCC2)c1.
What is the InChIKey of benzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate?
The InChIKey is RJJMKUWZPNTVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c21-18-11-16(13-22-19-6-8-24-9-7-19)10-17(12-18)20(23)25-14-15-4-2-1-3-5-15/h1-5,10-12,19,22H,6-9,13-14H2.
What are the key properties of benzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate?
benzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate has a molecular weight of 404.30 g/mol, XLogP of 4.07, 6 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-ylamino)methyl]benzoate is sourced from PubChem (CID 171383363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).