ethyl 2-[1-(3-bromophenyl)ethylamino]acetate

C12H16BrNO2 — CID 60811334

IUPACethyl 2-[1-(3-bromophenyl)ethylamino]acetate
SMILESCCOC(=O)CNC(C)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)8-14-9(2)10-5-4-6-11(13)7-10/h4-7,9,14H,3,8H2,1-2H3
InChIKeyCVHZHYOIAAANME-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.66
Rot. Bonds5

About ethyl 2-[1-(3-bromophenyl)ethylamino]acetate

ethyl 2-[1-(3-bromophenyl)ethylamino]acetate (PubChem CID 60811334) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 2-[1-(3-bromophenyl)ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-bromophenyl)ethylamino]acetate
PubChem CID60811334
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 2-[1-(3-bromophenyl)ethylamino]acetate
SMILESCCOC(=O)CNC(C)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)8-14-9(2)10-5-4-6-11(13)7-10/h4-7,9,14H,3,8H2,1-2H3
InChIKeyCVHZHYOIAAANME-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[1-(3-bromophenyl)ethylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-bromophenyl)ethylamino]acetate?
The IUPAC name of ethyl 2-[1-(3-bromophenyl)ethylamino]acetate (CID 60811334) is ethyl 2-[1-(3-bromophenyl)ethylamino]acetate.
What is the SMILES notation for ethyl 2-[1-(3-bromophenyl)ethylamino]acetate?
The canonical SMILES for ethyl 2-[1-(3-bromophenyl)ethylamino]acetate is CCOC(=O)CNC(C)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-[1-(3-bromophenyl)ethylamino]acetate?
The InChIKey is CVHZHYOIAAANME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-16-12(15)8-14-9(2)10-5-4-6-11(13)7-10/h4-7,9,14H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[1-(3-bromophenyl)ethylamino]acetate?
ethyl 2-[1-(3-bromophenyl)ethylamino]acetate has a molecular weight of 286.17 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-bromophenyl)ethylamino]acetate is sourced from PubChem (CID 60811334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).