methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate

C15H13BrClNO2 — CID 43774895

IUPACmethyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1ccc(Br)cc1Cl
InChIInChI=1S/C15H13BrClNO2/c1-20-15(19)12-5-3-2-4-10(12)9-18-14-7-6-11(16)8-13(14)17/h2-8,18H,9H2,1H3
InChIKeyMRGHRRLFJRHMJV-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.50
Rot. Bonds4

About methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate

methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate (PubChem CID 43774895) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
PubChem CID43774895
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Namemethyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1ccc(Br)cc1Cl
InChIInChI=1S/C15H13BrClNO2/c1-20-15(19)12-5-3-2-4-10(12)9-18-14-7-6-11(16)8-13(14)17/h2-8,18H,9H2,1H3
InChIKeyMRGHRRLFJRHMJV-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 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425
methyl 2-[(2-chlorophenyl)methylamino]benzoate
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2-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249817
2-[(4-bromo-2-chloroanilino)methyl]-6-methoxyphenol
CID 43347281
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43774893
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463
2-[(4-bromo-2-methylanilino)methyl]benzamide
CID 28572427
methyl 2-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272147
methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
CID 102766655
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate?
The IUPAC name of methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate (CID 43774895) is methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate is COC(=O)c1ccccc1CNc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate?
The InChIKey is MRGHRRLFJRHMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-20-15(19)12-5-3-2-4-10(12)9-18-14-7-6-11(16)8-13(14)17/h2-8,18H,9H2,1H3.
What are the key properties of methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate?
methyl 2-[(4-bromo-2-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 2-[(4-bromo-2-chloroanilino)methyl]benzoate is sourced from PubChem (CID 43774895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).