methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate

C16H15BrClNO2 — CID 105401244

IUPACmethyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C16H15BrClNO2/c1-10-3-4-11(7-13(10)17)9-19-15-8-12(16(20)21-2)5-6-14(15)18/h3-8,19H,9H2,1-2H3
InChIKeyPNPJGPRMXUJHCR-UHFFFAOYSA-N
MW368.66 g/mol
LogP4.81
Rot. Bonds4

About methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate

methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate (PubChem CID 105401244) has the molecular formula C16H15BrClNO2 and a molecular weight of 368.66 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
PubChem CID105401244
Molecular FormulaC16H15BrClNO2
Molecular Weight368.66 g/mol
Exact Mass367.00
IUPAC Namemethyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C16H15BrClNO2/c1-10-3-4-11(7-13(10)17)9-19-15-8-12(16(20)21-2)5-6-14(15)18/h3-8,19H,9H2,1-2H3
InChIKeyPNPJGPRMXUJHCR-UHFFFAOYSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzamide
CID 105401162
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750
methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685484
methyl 4-chloro-3-[(2,5-dimethylphenyl)methylamino]benzoate
CID 63441956
methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate
CID 156753170
methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
CID 102766655
4-chloro-3-[(3-chloro-4-methylphenyl)methylamino]benzamide
CID 106816294
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
CID 114452449

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate (CID 105401244) is methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NCc2ccc(C)c(Br)c2)c1.
What is the InChIKey of methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate?
The InChIKey is PNPJGPRMXUJHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO2/c1-10-3-4-11(7-13(10)17)9-19-15-8-12(16(20)21-2)5-6-14(15)18/h3-8,19H,9H2,1-2H3.
What are the key properties of methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate?
methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate has a molecular weight of 368.66 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate is sourced from PubChem (CID 105401244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).