methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate

C17H18BrNO2 — CID 64567093

IUPACmethyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate
SMILESCOC(=O)C(CNc1cc(Br)ccc1C)c1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-12-8-9-14(18)10-16(12)19-11-15(17(20)21-2)13-6-4-3-5-7-13/h3-10,15,19H,11H2,1-2H3
InChIKeyZVFIYYXOKVDPDQ-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.13
Rot. Bonds5

About methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate

methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate (PubChem CID 64567093) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate
PubChem CID64567093
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Namemethyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate
SMILESCOC(=O)C(CNc1cc(Br)ccc1C)c1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-12-8-9-14(18)10-16(12)19-11-15(17(20)21-2)13-6-4-3-5-7-13/h3-10,15,19H,11H2,1-2H3
InChIKeyZVFIYYXOKVDPDQ-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate
CID 96514664
methyl 2-(5-bromo-2-methylanilino)acetate
CID 43806066
methyl 3-(5-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64566464
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid
CID 64566430
methyl 3-(4-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64561132
1-(5-bromo-2-methylanilino)-3-phenoxypropan-2-ol
CID 60910317
2-(5-bromo-2-methylanilino)-1-(3-methoxyphenyl)ethanol
CID 81135103
methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate
CID 79759348
ethyl 2-(5-bromo-2-methylanilino)acetate
CID 43806067
methyl 3-(2,6-difluoroanilino)-2-phenylpropanoate
CID 64565029
methyl 3-(3-chloroanilino)-2-phenylpropanoate
CID 64565623

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate?
The IUPAC name of methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate (CID 64567093) is methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate.
What is the SMILES notation for methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate?
The canonical SMILES for methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate is COC(=O)C(CNc1cc(Br)ccc1C)c1ccccc1.
What is the InChIKey of methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate?
The InChIKey is ZVFIYYXOKVDPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12-8-9-14(18)10-16(12)19-11-15(17(20)21-2)13-6-4-3-5-7-13/h3-10,15,19H,11H2,1-2H3.
What are the key properties of methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate?
methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate has a molecular weight of 348.24 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate is sourced from PubChem (CID 64567093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).