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

C15H13BrClNO2 — CID 103601527

IUPACmethyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C15H13BrClNO2/c1-20-15(19)11-4-2-10(3-5-11)9-18-12-6-7-13(16)14(17)8-12/h2-8,18H,9H2,1H3
InChIKeyUCNPFBURSVSKTH-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.50
Rot. Bonds4

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

methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate (PubChem CID 103601527) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate
PubChem CID103601527
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Namemethyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C15H13BrClNO2/c1-20-15(19)11-4-2-10(3-5-11)9-18-12-6-7-13(16)14(17)8-12/h2-8,18H,9H2,1H3
InChIKeyUCNPFBURSVSKTH-UHFFFAOYSA-N
XLogP4.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272146
methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
CID 63044845
4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107613573
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
methyl 4-[(3,4,5-trifluoroanilino)methyl]benzoate
CID 62809754
2-[4-[(4-bromo-3-chlorophenyl)methylamino]phenyl]-N-methylacetamide
CID 102975677
methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
CID 106700212
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
4-[(3,4-dichloroanilino)methyl]benzamide
CID 28577960

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate (CID 103601527) is methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate is COC(=O)c1ccc(CNc2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate?
The InChIKey is UCNPFBURSVSKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-20-15(19)11-4-2-10(3-5-11)9-18-12-6-7-13(16)14(17)8-12/h2-8,18H,9H2,1H3.
What are the key properties of methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate?
methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate has a molecular weight of 354.63 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate is sourced from PubChem (CID 103601527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).