methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate

C11H14BrNO2 — CID 58583827

IUPACmethyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(N(C)C)cc1
InChIInChI=1S/C11H14BrNO2/c1-13(2)9-6-4-8(5-7-9)10(12)11(14)15-3/h4-7,10H,1-3H3
InChIKeyDTXKKJHFRXFNEM-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.36
Rot. Bonds3

About methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate

methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate (PubChem CID 58583827) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate
PubChem CID58583827
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namemethyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(N(C)C)cc1
InChIInChI=1S/C11H14BrNO2/c1-13(2)9-6-4-8(5-7-9)10(12)11(14)15-3/h4-7,10H,1-3H3
InChIKeyDTXKKJHFRXFNEM-UHFFFAOYSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
CID 98077076
2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
CID 20558335
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
methyl 2-bromo-2-(4-propylphenyl)acetate
CID 87953523
2-[4-(dimethylamino)phenyl]-2-hydrazinylacetic acid
CID 82126690
(2S)-2-amino-2-[4-(dimethylamino)phenyl]acetic acid
CID 7022656
methyl (2S)-2-bromo-2-thiophen-3-ylacetate
CID 99645005
methyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 43756855
methyl 2-bromo-2-(3,5-difluorophenyl)acetate
CID 86589535
ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate?
The IUPAC name of methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate (CID 58583827) is methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate?
The canonical SMILES for methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate is COC(=O)C(Br)c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate?
The InChIKey is DTXKKJHFRXFNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-13(2)9-6-4-8(5-7-9)10(12)11(14)15-3/h4-7,10H,1-3H3.
What are the key properties of methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate?
methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate has a molecular weight of 272.14 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate is sourced from PubChem (CID 58583827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).