4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid

C20H16BrNO2 — CID 127037710

IUPAC4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H16BrNO2/c21-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)22-18-12-8-16(9-13-18)20(23)24/h1-13,19,22H,(H,23,24)
InChIKeyKWZCFUYRUNLXAP-UHFFFAOYSA-N
MW382.26 g/mol
LogP5.35
Rot. Bonds5

About 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid

4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid (PubChem CID 127037710) has the molecular formula C20H16BrNO2 and a molecular weight of 382.26 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid
PubChem CID127037710
Molecular FormulaC20H16BrNO2
Molecular Weight382.26 g/mol
Exact Mass381.04
IUPAC Name4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H16BrNO2/c21-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)22-18-12-8-16(9-13-18)20(23)24/h1-13,19,22H,(H,23,24)
InChIKeyKWZCFUYRUNLXAP-UHFFFAOYSA-N
XLogP5.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.26
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid?
The IUPAC name of 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid (CID 127037710) is 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid?
The canonical SMILES for 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid is O=C(O)c1ccc(NC(c2ccccc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid?
The InChIKey is KWZCFUYRUNLXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO2/c21-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)22-18-12-8-16(9-13-18)20(23)24/h1-13,19,22H,(H,23,24).
What are the key properties of 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid?
4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid has a molecular weight of 382.26 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)-phenylmethyl]amino]benzoic acid is sourced from PubChem (CID 127037710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).