methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate

C15H13Br2NO2 — CID 102766439

IUPACmethyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C15H13Br2NO2/c1-20-15(19)10-5-6-11(14(17)7-10)9-18-13-4-2-3-12(16)8-13/h2-8,18H,9H2,1H3
InChIKeyIFIFKGZSGLGNQG-UHFFFAOYSA-N
MW399.08 g/mol
LogP4.61
Rot. Bonds4

About methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate

methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate (PubChem CID 102766439) has the molecular formula C15H13Br2NO2 and a molecular weight of 399.08 g/mol. Its IUPAC name is methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
PubChem CID102766439
Molecular FormulaC15H13Br2NO2
Molecular Weight399.08 g/mol
Exact Mass396.93
IUPAC Namemethyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C15H13Br2NO2/c1-20-15(19)10-5-6-11(14(17)7-10)9-18-13-4-2-3-12(16)8-13/h2-8,18H,9H2,1H3
InChIKeyIFIFKGZSGLGNQG-UHFFFAOYSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.08
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate
CID 102766466
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
CID 102766655
methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
CID 603629
methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
CID 102766492
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate (CID 102766439) is methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate is COC(=O)c1ccc(CNc2cccc(Br)c2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate?
The InChIKey is IFIFKGZSGLGNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2/c1-20-15(19)10-5-6-11(14(17)7-10)9-18-13-4-2-3-12(16)8-13/h2-8,18H,9H2,1H3.
What are the key properties of methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate?
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate has a molecular weight of 399.08 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate is sourced from PubChem (CID 102766439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).