ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate

C17H18BrNO2 — CID 3471036

IUPACethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO2/c1-2-21-17(20)15-7-3-13(4-8-15)11-19-12-14-5-9-16(18)10-6-14/h3-10,19H,2,11-12H2,1H3
InChIKeyFHSHHCFXYUDHHS-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.92
Rot. Bonds6

About ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate

ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate (PubChem CID 3471036) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
PubChem CID3471036
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Nameethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO2/c1-2-21-17(20)15-7-3-13(4-8-15)11-19-12-14-5-9-16(18)10-6-14/h3-10,19H,2,11-12H2,1H3
InChIKeyFHSHHCFXYUDHHS-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate (CID 3471036) is ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate is CCOC(=O)c1ccc(CNCc2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate?
The InChIKey is FHSHHCFXYUDHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-2-21-17(20)15-7-3-13(4-8-15)11-19-12-14-5-9-16(18)10-6-14/h3-10,19H,2,11-12H2,1H3.
What are the key properties of ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate?
ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate has a molecular weight of 348.24 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate is sourced from PubChem (CID 3471036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).