methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate

C12H16BrNO2 — CID 59315447

IUPACmethyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate
SMILESCOC(=O)CNCc1c(C)cc(Br)cc1C
InChIInChI=1S/C12H16BrNO2/c1-8-4-10(13)5-9(2)11(8)6-14-7-12(15)16-3/h4-5,14H,6-7H2,1-3H3
InChIKeyDZAGJSWXPQPNNP-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.33
Rot. Bonds4

About methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate

methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate (PubChem CID 59315447) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate
PubChem CID59315447
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate
SMILESCOC(=O)CNCc1c(C)cc(Br)cc1C
InChIInChI=1S/C12H16BrNO2/c1-8-4-10(13)5-9(2)11(8)6-14-7-12(15)16-3/h4-5,14H,6-7H2,1-3H3
InChIKeyDZAGJSWXPQPNNP-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate?
The IUPAC name of methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate (CID 59315447) is methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate.
What is the SMILES notation for methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate?
The canonical SMILES for methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate is COC(=O)CNCc1c(C)cc(Br)cc1C.
What is the InChIKey of methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate?
The InChIKey is DZAGJSWXPQPNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8-4-10(13)5-9(2)11(8)6-14-7-12(15)16-3/h4-5,14H,6-7H2,1-3H3.
What are the key properties of methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate?
methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate has a molecular weight of 286.17 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2,6-dimethylphenyl)methylamino]acetate is sourced from PubChem (CID 59315447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).