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

C22H19Br2NO2 — CID 127042750

IUPACethyl 4-[bis(4-bromophenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19Br2NO2/c1-2-27-22(26)17-7-13-20(14-8-17)25-21(15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h3-14,21,25H,2H2,1H3
InChIKeySZNUDNBRWUXDFW-UHFFFAOYSA-N
MW489.21 g/mol
LogP6.59
Rot. Bonds6

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

ethyl 4-[bis(4-bromophenyl)methylamino]benzoate (PubChem CID 127042750) has the molecular formula C22H19Br2NO2 and a molecular weight of 489.21 g/mol. Its IUPAC name is ethyl 4-[bis(4-bromophenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[bis(4-bromophenyl)methylamino]benzoate
PubChem CID127042750
Molecular FormulaC22H19Br2NO2
Molecular Weight489.21 g/mol
Exact Mass486.98
IUPAC Nameethyl 4-[bis(4-bromophenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19Br2NO2/c1-2-27-22(26)17-7-13-20(14-8-17)25-21(15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h3-14,21,25H,2H2,1H3
InChIKeySZNUDNBRWUXDFW-UHFFFAOYSA-N
XLogP6.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.21
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
Ethyl 4-(butylamino)benzoate
CID 66746
2-Bromobenzyl 4-(acetylamino)benzoate
CID 2233747
Methyl 4-(benzylamino)benzoate
CID 14425149
2-(Dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate
CID 57392176
4-[(4-Bromobenzyl)amino]benzoic acid
CID 834058
Benzoic acid, 4-(ethylamino)-, ethyl ester
CID 170628
ethyl 4-[((1E)-3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 2189647
Methyl 4-[(4-tert-butylphenyl)methylamino]benzoate
CID 90656469
Ethyl 4-(hexylamino)benzoate
CID 43087812
ethyl 2-(4-bromophenyl)-4-oxo-1H-quinoline-6-carboxylate
CID 155209411
Ethyl 4-(octylamino)benzoate
CID 283553

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(4-bromophenyl)methylamino]benzoate?
The IUPAC name of ethyl 4-[bis(4-bromophenyl)methylamino]benzoate (CID 127042750) is ethyl 4-[bis(4-bromophenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[bis(4-bromophenyl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[bis(4-bromophenyl)methylamino]benzoate is CCOC(=O)c1ccc(NC(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[bis(4-bromophenyl)methylamino]benzoate?
The InChIKey is SZNUDNBRWUXDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2NO2/c1-2-27-22(26)17-7-13-20(14-8-17)25-21(15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h3-14,21,25H,2H2,1H3.
What are the key properties of ethyl 4-[bis(4-bromophenyl)methylamino]benzoate?
ethyl 4-[bis(4-bromophenyl)methylamino]benzoate has a molecular weight of 489.21 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(4-bromophenyl)methylamino]benzoate is sourced from PubChem (CID 127042750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).