4-[(3-bromoanilino)methyl]benzoic acid

C14H12BrNO2 — CID 39439101

IUPAC4-[(3-bromoanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO2/c15-12-2-1-3-13(8-12)16-9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyCRYXERBDWUXFBC-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.76
Rot. Bonds4

About 4-[(3-bromoanilino)methyl]benzoic acid

4-[(3-bromoanilino)methyl]benzoic acid (PubChem CID 39439101) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 4-[(3-bromoanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-bromoanilino)methyl]benzoic acid
PubChem CID39439101
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name4-[(3-bromoanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO2/c15-12-2-1-3-13(8-12)16-9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyCRYXERBDWUXFBC-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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Related Compounds

4-[(3-bromophenyl)sulfamoylmethyl]benzoic acid
CID 43362486
4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026847
4-(3-bromoanilino)benzoic acid
CID 55049149
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
CID 122029517
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
N-hydroxy-4-[(3-methylanilino)methyl]benzamide
CID 170564878
3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
4-[(3-methylanilino)methyl]benzamide
CID 28564307
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
3-bromo-N-(naphthalen-2-ylmethyl)aniline
CID 28555096
4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
CID 107678285

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromoanilino)methyl]benzoic acid?
The IUPAC name of 4-[(3-bromoanilino)methyl]benzoic acid (CID 39439101) is 4-[(3-bromoanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-bromoanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(3-bromoanilino)methyl]benzoic acid is O=C(O)c1ccc(CNc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[(3-bromoanilino)methyl]benzoic acid?
The InChIKey is CRYXERBDWUXFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-12-2-1-3-13(8-12)16-9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18).
What are the key properties of 4-[(3-bromoanilino)methyl]benzoic acid?
4-[(3-bromoanilino)methyl]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-[(3-bromoanilino)methyl]benzoic acid is sourced from PubChem (CID 39439101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).