2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate

C13H17Cl2NO3 — CID 112706585

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate
SMILESCC(C)(C)OCCOC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO3/c1-13(2,3)19-5-4-18-12(17)8-6-9(14)11(16)10(15)7-8/h6-7H,4-5,16H2,1-3H3
InChIKeyMMBHAMGDMYEDIJ-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.55
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate

2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate (PubChem CID 112706585) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate
PubChem CID112706585
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate
SMILESCC(C)(C)OCCOC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO3/c1-13(2,3)19-5-4-18-12(17)8-6-9(14)11(16)10(15)7-8/h6-7H,4-5,16H2,1-3H3
InChIKeyMMBHAMGDMYEDIJ-UHFFFAOYSA-N
XLogP3.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate
CID 112686977
2-ethoxyethyl 4-amino-3,5-dichlorobenzoate
CID 82706147
2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
CID 112706468
2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate
CID 112688666
2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate
CID 13376221
2-[(2-methylpropan-2-yl)oxy]ethyl 5-amino-2-methoxybenzoate
CID 112588565
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate
CID 112686980
1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
CID 82830079
2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate
CID 20516395
2-methoxyethyl 3-tert-butyl-5-chlorobenzoate
CID 171727915
3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
CID 66226465

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate (CID 112706585) is 2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate is CC(C)(C)OCCOC(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate?
The InChIKey is MMBHAMGDMYEDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3/c1-13(2,3)19-5-4-18-12(17)8-6-9(14)11(16)10(15)7-8/h6-7H,4-5,16H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate?
2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate has a molecular weight of 306.19 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 112706585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).