ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate

C22H20BrNO2 — CID 127042749

IUPACethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrNO2/c1-2-26-22(25)18-10-14-20(15-11-18)24-21(16-6-4-3-5-7-16)17-8-12-19(23)13-9-17/h3-15,21,24H,2H2,1H3
InChIKeyJFMMQBUJSWJIEG-UHFFFAOYSA-N
MW410.31 g/mol
LogP5.83
Rot. Bonds6

About ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate

ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate (PubChem CID 127042749) has the molecular formula C22H20BrNO2 and a molecular weight of 410.31 g/mol. Its IUPAC name is ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate
PubChem CID127042749
Molecular FormulaC22H20BrNO2
Molecular Weight410.31 g/mol
Exact Mass409.07
IUPAC Nameethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrNO2/c1-2-26-22(25)18-10-14-20(15-11-18)24-21(16-6-4-3-5-7-16)17-8-12-19(23)13-9-17/h3-15,21,24H,2H2,1H3
InChIKeyJFMMQBUJSWJIEG-UHFFFAOYSA-N
XLogP5.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.31
LogP ≤ 55.83
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
2-Phenylethyl 4-acetamidobenzoate
CID 2449194
Methyl 4-(benzylamino)benzoate
CID 14425149
2-(Dimethylamino)ethyl 3-bromo-4-(octylamino)benzoate
CID 57392176
Ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064
4-[(4-Bromobenzyl)amino]benzoic acid
CID 834058
Benzoic acid, 4-(ethylamino)-, ethyl ester
CID 170628
Ethyl 4-{[(2-oxocyclohexylidene)methyl]amino}benzoate
CID 781824
Methyl 4-(phenacylamino)benzoate
CID 788616
ethyl 4-[(2-methyl-4-oxo-1H-quinolin-3-yl)methylamino]benzoate
CID 2145454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate (CID 127042749) is ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate is CCOC(=O)c1ccc(NC(c2ccccc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate?
The InChIKey is JFMMQBUJSWJIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO2/c1-2-26-22(25)18-10-14-20(15-11-18)24-21(16-6-4-3-5-7-16)17-8-12-19(23)13-9-17/h3-15,21,24H,2H2,1H3.
What are the key properties of ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate?
ethyl 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoate has a molecular weight of 410.31 g/mol, XLogP of 5.83, 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)-phenylmethyl]amino]benzoate is sourced from PubChem (CID 127042749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).