methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate

C17H18BrNO2 — CID 60994076

IUPACmethyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate
SMILESCOC(=O)C(C)(Nc1cccc(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO2/c1-12-5-4-6-15(11-12)19-17(2,16(20)21-3)13-7-9-14(18)10-8-13/h4-11,19H,1-3H3
InChIKeyYDSUWQPNPMARBQ-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.26
Rot. Bonds4

About methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate

methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate (PubChem CID 60994076) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate
PubChem CID60994076
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Namemethyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate
SMILESCOC(=O)C(C)(Nc1cccc(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO2/c1-12-5-4-6-15(11-12)19-17(2,16(20)21-3)13-7-9-14(18)10-8-13/h4-11,19H,1-3H3
InChIKeyYDSUWQPNPMARBQ-UHFFFAOYSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-bromophenyl)-2-(3-fluoroanilino)propanoate
CID 60993042
methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate
CID 60993351
methyl 2-(3-methylanilino)-2-pyridin-4-ylpropanoate
CID 60994077
methyl 2-(4-bromophenyl)-2-(4-fluoroanilino)propanoate
CID 60990747
methyl 2-(3-bromoanilino)-2-(3-fluorophenyl)propanoate
CID 60993281
2-(3-bromoanilino)-2-(4-bromophenyl)propanamide
CID 60992244
methyl 2-(3-chloroanilino)-2-phenylpropanoate
CID 60991426
methyl 2-(3-methylanilino)-2-pyridin-2-ylpropanoate
CID 60993352
2-(3-bromoanilino)-2-(4-methylphenyl)propanamide
CID 60991987
methyl 2-anilino-2-(4-hydroxyphenyl)propanoate
CID 60991506
2-(3,4-dimethylphenyl)-2-(3-methylanilino)propanoic acid
CID 60993781
methyl 4-methoxy-2,4-dimethyl-2-(3-methylanilino)pentanoate
CID 60994642

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate (CID 60994076) is methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate is COC(=O)C(C)(Nc1cccc(C)c1)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate?
The InChIKey is YDSUWQPNPMARBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12-5-4-6-15(11-12)19-17(2,16(20)21-3)13-7-9-14(18)10-8-13/h4-11,19H,1-3H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate?
methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate has a molecular weight of 348.24 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate is sourced from PubChem (CID 60994076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).