ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate

C12H16BrNO2 — CID 66474260

IUPACethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(Br)c(C)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)8-14-7-10-4-5-11(13)9(2)6-10/h4-6,14H,3,7-8H2,1-2H3
InChIKeyFDOHWVPHYUZANW-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.41
Rot. Bonds5

About ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate

ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate (PubChem CID 66474260) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate
PubChem CID66474260
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(Br)c(C)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)8-14-7-10-4-5-11(13)9(2)6-10/h4-6,14H,3,7-8H2,1-2H3
InChIKeyFDOHWVPHYUZANW-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate?
The IUPAC name of ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate (CID 66474260) is ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate is CCOC(=O)CNCc1ccc(Br)c(C)c1.
What is the InChIKey of ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate?
The InChIKey is FDOHWVPHYUZANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-16-12(15)8-14-7-10-4-5-11(13)9(2)6-10/h4-6,14H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate?
ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate has a molecular weight of 286.17 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate is sourced from PubChem (CID 66474260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).