4-[(4-bromophenyl)methylamino]benzoic acid

C14H12BrNO2 — CID 834058

IUPAC4-[(4-bromophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrNO2/c15-12-5-1-10(2-6-12)9-16-13-7-3-11(4-8-13)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeySUSBVHOZFNUIIL-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.76
Rot. Bonds4

About 4-[(4-bromophenyl)methylamino]benzoic acid

4-[(4-bromophenyl)methylamino]benzoic acid (PubChem CID 834058) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylamino]benzoic acid
PubChem CID834058
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name4-[(4-bromophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrNO2/c15-12-5-1-10(2-6-12)9-16-13-7-3-11(4-8-13)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeySUSBVHOZFNUIIL-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(4-bromophenyl)methylamino]benzoic acid (CID 834058) is 4-[(4-bromophenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(4-bromophenyl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methylamino]benzoic acid?
The InChIKey is SUSBVHOZFNUIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-12-5-1-10(2-6-12)9-16-13-7-3-11(4-8-13)14(17)18/h1-8,16H,9H2,(H,17,18).
What are the key properties of 4-[(4-bromophenyl)methylamino]benzoic acid?
4-[(4-bromophenyl)methylamino]benzoic acid has a molecular weight of 306.16 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylamino]benzoic acid is sourced from PubChem (CID 834058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).