ethyl 2-(4-amino-2-chlorophenoxy)pentanoate

C13H18ClNO3 — CID 83034701

IUPACethyl 2-(4-amino-2-chlorophenoxy)pentanoate
SMILESCCCC(Oc1ccc(N)cc1Cl)C(=O)OCC
InChIInChI=1S/C13H18ClNO3/c1-3-5-12(13(16)17-4-2)18-11-7-6-9(15)8-10(11)14/h6-8,12H,3-5,15H2,1-2H3
InChIKeyVLQOGJAZVWLUCK-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-(4-amino-2-chlorophenoxy)pentanoate

ethyl 2-(4-amino-2-chlorophenoxy)pentanoate (PubChem CID 83034701) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is ethyl 2-(4-amino-2-chlorophenoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4-amino-2-chlorophenoxy)pentanoate
PubChem CID83034701
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Nameethyl 2-(4-amino-2-chlorophenoxy)pentanoate
SMILESCCCC(Oc1ccc(N)cc1Cl)C(=O)OCC
InChIInChI=1S/C13H18ClNO3/c1-3-5-12(13(16)17-4-2)18-11-7-6-9(15)8-10(11)14/h6-8,12H,3-5,15H2,1-2H3
InChIKeyVLQOGJAZVWLUCK-UHFFFAOYSA-N
XLogP3.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.03
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

ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818
ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate
CID 83037158
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
ethyl 2-(2-amino-5-methylphenoxy)pentanoate
CID 83034439
ethyl 2-[4-chloro-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83041897
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091
ethyl 2-(2-chloro-4-cyanophenoxy)butanoate
CID 60667384
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate
CID 64662197
ethyl 2-(4-aminonaphthalen-1-yl)oxypentanoate
CID 83037159
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178
ethyl 2-(3-chloro-2-formylphenoxy)pentanoate
CID 83041251

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-2-chlorophenoxy)pentanoate?
The IUPAC name of ethyl 2-(4-amino-2-chlorophenoxy)pentanoate (CID 83034701) is ethyl 2-(4-amino-2-chlorophenoxy)pentanoate.
What is the SMILES notation for ethyl 2-(4-amino-2-chlorophenoxy)pentanoate?
The canonical SMILES for ethyl 2-(4-amino-2-chlorophenoxy)pentanoate is CCCC(Oc1ccc(N)cc1Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-amino-2-chlorophenoxy)pentanoate?
The InChIKey is VLQOGJAZVWLUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-5-12(13(16)17-4-2)18-11-7-6-9(15)8-10(11)14/h6-8,12H,3-5,15H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-2-chlorophenoxy)pentanoate?
ethyl 2-(4-amino-2-chlorophenoxy)pentanoate has a molecular weight of 271.74 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-2-chlorophenoxy)pentanoate is sourced from PubChem (CID 83034701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).