ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate

C12H15Cl2NO2 — CID 58488978

IUPACethyl 4-(6-amino-2,3-dichlorophenyl)butanoate
SMILESCCOC(=O)CCCc1c(N)ccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-2-17-11(16)5-3-4-8-10(15)7-6-9(13)12(8)14/h6-7H,2-5,15H2,1H3
InChIKeyBUBSVUVPLQHBOG-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.46
Rot. Bonds5

About ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate

ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate (PubChem CID 58488978) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(6-amino-2,3-dichlorophenyl)butanoate
PubChem CID58488978
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Nameethyl 4-(6-amino-2,3-dichlorophenyl)butanoate
SMILESCCOC(=O)CCCc1c(N)ccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-2-17-11(16)5-3-4-8-10(15)7-6-9(13)12(8)14/h6-7H,2-5,15H2,1H3
InChIKeyBUBSVUVPLQHBOG-UHFFFAOYSA-N
XLogP3.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate 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 4-(6-amino-2,3-dichlorophenyl)butanoate?
The IUPAC name of ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate (CID 58488978) is ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate.
What is the SMILES notation for ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate?
The canonical SMILES for ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate is CCOC(=O)CCCc1c(N)ccc(Cl)c1Cl.
What is the InChIKey of ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate?
The InChIKey is BUBSVUVPLQHBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-2-17-11(16)5-3-4-8-10(15)7-6-9(13)12(8)14/h6-7H,2-5,15H2,1H3.
What are the key properties of ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate?
ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate has a molecular weight of 276.16 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate is sourced from PubChem (CID 58488978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).