ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate

C15H22ClNO3 — CID 107197294

IUPACethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1OC(C)CC(C)C
InChIInChI=1S/C15H22ClNO3/c1-5-19-15(18)12-7-11(17)8-13(16)14(12)20-10(4)6-9(2)3/h7-10H,5-6,17H2,1-4H3
InChIKeyAUQGLYKRYDIAEX-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.91
Rot. Bonds6

About ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate

ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate (PubChem CID 107197294) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate
PubChem CID107197294
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nameethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1OC(C)CC(C)C
InChIInChI=1S/C15H22ClNO3/c1-5-19-15(18)12-7-11(17)8-13(16)14(12)20-10(4)6-9(2)3/h7-10H,5-6,17H2,1-4H3
InChIKeyAUQGLYKRYDIAEX-UHFFFAOYSA-N
XLogP3.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate
CID 107197921
5-amino-2-butan-2-yloxy-3-chlorobenzamide
CID 107197693
5-amino-3-chloro-2-pentan-2-yloxybenzamide
CID 107198235
4-methylpentan-2-yl 5-amino-2,3-dichlorobenzoate
CID 107198902
ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate
CID 107197699
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790
ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826
5-amino-3-chloro-2-(3-methylbutan-2-yloxy)benzamide
CID 107198027
ethyl 5-amino-3-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoate
CID 107198297
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate (CID 107197294) is ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate is CCOC(=O)c1cc(N)cc(Cl)c1OC(C)CC(C)C.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate?
The InChIKey is AUQGLYKRYDIAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-5-19-15(18)12-7-11(17)8-13(16)14(12)20-10(4)6-9(2)3/h7-10H,5-6,17H2,1-4H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate?
ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate has a molecular weight of 299.80 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate is sourced from PubChem (CID 107197294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).