2-ethylbutyl 5-amino-2,3-dichlorobenzoate

C13H17Cl2NO2 — CID 107199210

IUPAC2-ethylbutyl 5-amino-2,3-dichlorobenzoate
SMILESCCC(CC)COC(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-3-8(4-2)7-18-13(17)10-5-9(16)6-11(14)12(10)15/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyZTJVSRHUGCKJNM-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.17
Rot. Bonds5

About 2-ethylbutyl 5-amino-2,3-dichlorobenzoate

2-ethylbutyl 5-amino-2,3-dichlorobenzoate (PubChem CID 107199210) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-ethylbutyl 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name2-ethylbutyl 5-amino-2,3-dichlorobenzoate
PubChem CID107199210
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name2-ethylbutyl 5-amino-2,3-dichlorobenzoate
SMILESCCC(CC)COC(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-3-8(4-2)7-18-13(17)10-5-9(16)6-11(14)12(10)15/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyZTJVSRHUGCKJNM-UHFFFAOYSA-N
XLogP4.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxybutyl 5-amino-2,3-dichlorobenzoate
CID 107199119
2-ethylbutyl 3,5-diaminobenzoate
CID 82929650
4-methylpentan-2-yl 5-amino-2,3-dichlorobenzoate
CID 107198902
2-ethylbutyl 5-amino-2-methylpyridine-3-carboxylate
CID 82930895
[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate
CID 107199189
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199230
2,2,2-trifluoroethoxymethyl 5-amino-2,3-dichlorobenzoate
CID 107199137
(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199246
5-amino-2,3-dichlorobenzamide
CID 107183127
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
ethyl 2,3-dichloro-5-methoxybenzoate
CID 171006431
5-amino-2,3-dichloro-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211060

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 5-amino-2,3-dichlorobenzoate?
The IUPAC name of 2-ethylbutyl 5-amino-2,3-dichlorobenzoate (CID 107199210) is 2-ethylbutyl 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for 2-ethylbutyl 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for 2-ethylbutyl 5-amino-2,3-dichlorobenzoate is CCC(CC)COC(=O)c1cc(N)cc(Cl)c1Cl.
What is the InChIKey of 2-ethylbutyl 5-amino-2,3-dichlorobenzoate?
The InChIKey is ZTJVSRHUGCKJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-3-8(4-2)7-18-13(17)10-5-9(16)6-11(14)12(10)15/h5-6,8H,3-4,7,16H2,1-2H3.
What are the key properties of 2-ethylbutyl 5-amino-2,3-dichlorobenzoate?
2-ethylbutyl 5-amino-2,3-dichlorobenzoate has a molecular weight of 290.19 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 107199210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).