methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate

C11H14BrNO3 — CID 117464980

IUPACmethyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(N(C)C)c(Br)c1
InChIInChI=1S/C11H14BrNO3/c1-13(2)9-5-4-7(6-8(9)12)10(14)11(15)16-3/h4-6,10,14H,1-3H3
InChIKeyGVPHHQJIERYDLC-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.72
Rot. Bonds3

About methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate

methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate (PubChem CID 117464980) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate
PubChem CID117464980
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Namemethyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(N(C)C)c(Br)c1
InChIInChI=1S/C11H14BrNO3/c1-13(2)9-5-4-7(6-8(9)12)10(14)11(15)16-3/h4-6,10,14H,1-3H3
InChIKeyGVPHHQJIERYDLC-UHFFFAOYSA-N
XLogP1.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
bis[3-bromo-4-(dimethylamino)phenyl]methanol
CID 68533578
methyl 2-[3-bromo-4-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117466740
methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate
CID 117499401
methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate
CID 117399691
methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate
CID 158714477
methyl 2-hydroxy-2-(6-methylnaphthalen-2-yl)acetate
CID 70589990
methyl 2-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2-hydroxyacetate
CID 117354900
methyl (2R)-2-amino-2-(3,4-dibromophenyl)acetate
CID 130927845
methyl 2-hydroxy-2-[4-(1-methoxyethyl)phenyl]acetate
CID 117321838
1-[3-bromo-4-(dimethylamino)phenyl]ethanone
CID 62908287
methyl 2-(7-bromo-1H-indol-2-yl)-2-hydroxyacetate
CID 115072356

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate (CID 117464980) is methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate is COC(=O)C(O)c1ccc(N(C)C)c(Br)c1.
What is the InChIKey of methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate?
The InChIKey is GVPHHQJIERYDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-13(2)9-5-4-7(6-8(9)12)10(14)11(15)16-3/h4-6,10,14H,1-3H3.
What are the key properties of methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate?
methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate has a molecular weight of 288.14 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 117464980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).