3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid

C14H11Br2NO2 — CID 82800352

IUPAC3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C14H11Br2NO2/c15-11-3-1-2-9(6-11)8-17-13-5-4-10(14(18)19)7-12(13)16/h1-7,17H,8H2,(H,18,19)
InChIKeyWVEPCPAZAKADBO-UHFFFAOYSA-N
MW385.06 g/mol
LogP4.52
Rot. Bonds4

About 3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid

3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid (PubChem CID 82800352) has the molecular formula C14H11Br2NO2 and a molecular weight of 385.06 g/mol. Its IUPAC name is 3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
PubChem CID82800352
Molecular FormulaC14H11Br2NO2
Molecular Weight385.06 g/mol
Exact Mass382.92
IUPAC Name3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C14H11Br2NO2/c15-11-3-1-2-9(6-11)8-17-13-5-4-10(14(18)19)7-12(13)16/h1-7,17H,8H2,(H,18,19)
InChIKeyWVEPCPAZAKADBO-UHFFFAOYSA-N
XLogP4.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.06
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
CID 115127628
3-bromo-4-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 82801091
3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160148
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
CID 66472608
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid (CID 82800352) is 3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2cccc(Br)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid?
The InChIKey is WVEPCPAZAKADBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO2/c15-11-3-1-2-9(6-11)8-17-13-5-4-10(14(18)19)7-12(13)16/h1-7,17H,8H2,(H,18,19).
What are the key properties of 3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid?
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid has a molecular weight of 385.06 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid is sourced from PubChem (CID 82800352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).