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

C14H19Cl2NO2 — CID 161275111

IUPACethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CCc1c(N)ccc(Cl)c1Cl
InChIInChI=1S/C14H19Cl2NO2/c1-4-19-13(18)14(2,3)8-7-9-11(17)6-5-10(15)12(9)16/h5-6H,4,7-8,17H2,1-3H3
InChIKeyDDJMDZKUEDCOCI-UHFFFAOYSA-N
MW304.22 g/mol
LogP4.10
Rot. Bonds5

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

ethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate (PubChem CID 161275111) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is ethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate
PubChem CID161275111
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Nameethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CCc1c(N)ccc(Cl)c1Cl
InChIInChI=1S/C14H19Cl2NO2/c1-4-19-13(18)14(2,3)8-7-9-11(17)6-5-10(15)12(9)16/h5-6H,4,7-8,17H2,1-3H3
InChIKeyDDJMDZKUEDCOCI-UHFFFAOYSA-N
XLogP4.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 54.10
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)-2,2-dimethylbutanoate 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)-2,2-dimethylbutanoate?
The IUPAC name of ethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate (CID 161275111) is ethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)CCc1c(N)ccc(Cl)c1Cl.
What is the InChIKey of ethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate?
The InChIKey is DDJMDZKUEDCOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-4-19-13(18)14(2,3)8-7-9-11(17)6-5-10(15)12(9)16/h5-6H,4,7-8,17H2,1-3H3.
What are the key properties of ethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate?
ethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate has a molecular weight of 304.22 g/mol, XLogP of 4.10, 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)-2,2-dimethylbutanoate is sourced from PubChem (CID 161275111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).