methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate

C17H18BrNO2 — CID 107583241

IUPACmethyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNc1cc(C)cc(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-12-7-15(18)10-16(8-12)19-11-14-6-4-3-5-13(14)9-17(20)21-2/h3-8,10,19H,9,11H2,1-2H3
InChIKeyLBFLEOHMXFRUSX-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.09
Rot. Bonds5

About methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate

methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate (PubChem CID 107583241) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate
PubChem CID107583241
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Namemethyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNc1cc(C)cc(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-12-7-15(18)10-16(8-12)19-11-14-6-4-3-5-13(14)9-17(20)21-2/h3-8,10,19H,9,11H2,1-2H3
InChIKeyLBFLEOHMXFRUSX-UHFFFAOYSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(2-ethylphenyl)methyl]-5-methylaniline
CID 107582552
2-[(3-bromo-5-methylanilino)methyl]benzoic acid
CID 107584215
N-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetamide
CID 104938218
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
methyl 2-[2-[(4-chloroanilino)methyl]phenyl]acetate
CID 115461456
methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate
CID 115461452
2-[2-[(3-fluoro-5-methylanilino)methyl]phenyl]acetic acid
CID 115462142
3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline
CID 104938214
methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate
CID 115461388
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
CID 107573710
2-[(3-bromo-5-methylanilino)methyl]-6-ethoxyphenol
CID 104938251
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
CID 107583294

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate (CID 107583241) is methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNc1cc(C)cc(Br)c1.
What is the InChIKey of methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate?
The InChIKey is LBFLEOHMXFRUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12-7-15(18)10-16(8-12)19-11-14-6-4-3-5-13(14)9-17(20)21-2/h3-8,10,19H,9,11H2,1-2H3.
What are the key properties of methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate?
methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate has a molecular weight of 348.24 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate is sourced from PubChem (CID 107583241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).