methyl 2-(4-bromophenyl)-2-(methylamino)propanoate

C11H14BrNO2 — CID 54594474

IUPACmethyl 2-(4-bromophenyl)-2-(methylamino)propanoate
SMILESCNC(C)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO2/c1-11(13-2,10(14)15-3)8-4-6-9(12)7-5-8/h4-7,13H,1-3H3
InChIKeyWRLSMSOTHBWPSM-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.06
Rot. Bonds3

About methyl 2-(4-bromophenyl)-2-(methylamino)propanoate

methyl 2-(4-bromophenyl)-2-(methylamino)propanoate (PubChem CID 54594474) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-(methylamino)propanoate
PubChem CID54594474
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namemethyl 2-(4-bromophenyl)-2-(methylamino)propanoate
SMILESCNC(C)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO2/c1-11(13-2,10(14)15-3)8-4-6-9(12)7-5-8/h4-7,13H,1-3H3
InChIKeyWRLSMSOTHBWPSM-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-(methylamino)propanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-(methylamino)propanoate (CID 54594474) is methyl 2-(4-bromophenyl)-2-(methylamino)propanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-(methylamino)propanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-(methylamino)propanoate is CNC(C)(C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-(methylamino)propanoate?
The InChIKey is WRLSMSOTHBWPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-11(13-2,10(14)15-3)8-4-6-9(12)7-5-8/h4-7,13H,1-3H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-(methylamino)propanoate?
methyl 2-(4-bromophenyl)-2-(methylamino)propanoate has a molecular weight of 272.14 g/mol, XLogP of 2.06, 3 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-(methylamino)propanoate is sourced from PubChem (CID 54594474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).