ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate

C14H19Cl2NO3 — CID 107498507

IUPACethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate
SMILESCCOC(=O)CCCCCOc1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C14H19Cl2NO3/c1-2-19-14(18)6-4-3-5-7-20-13-9-11(16)10(15)8-12(13)17/h8-9H,2-7,17H2,1H3
InChIKeySYTOMJQXDKWODM-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.08
Rot. Bonds8

About ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate

ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate (PubChem CID 107498507) has the molecular formula C14H19Cl2NO3 and a molecular weight of 320.22 g/mol. Its IUPAC name is ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate
PubChem CID107498507
Molecular FormulaC14H19Cl2NO3
Molecular Weight320.22 g/mol
Exact Mass319.07
IUPAC Nameethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate
SMILESCCOC(=O)CCCCCOc1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C14H19Cl2NO3/c1-2-19-14(18)6-4-3-5-7-20-13-9-11(16)10(15)8-12(13)17/h8-9H,2-7,17H2,1H3
InChIKeySYTOMJQXDKWODM-UHFFFAOYSA-N
XLogP4.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.08
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'}

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Related Compounds

4,5-dichloro-2-(3-ethoxypropoxy)aniline
CID 107497934
2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 114320250
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
CID 115936135
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044
4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 106954896
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
ethyl 6-(2-fluoro-5-methylphenoxy)hexanoate
CID 64855551
ethyl 19-anthracen-1-yloxynonadecanoate
CID 175607147
ethyl 15-anthracen-1-yloxypentadecanoate
CID 175607190

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate?
The IUPAC name of ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate (CID 107498507) is ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate.
What is the SMILES notation for ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate?
The canonical SMILES for ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate is CCOC(=O)CCCCCOc1cc(Cl)c(Cl)cc1N.
What is the InChIKey of ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate?
The InChIKey is SYTOMJQXDKWODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO3/c1-2-19-14(18)6-4-3-5-7-20-13-9-11(16)10(15)8-12(13)17/h8-9H,2-7,17H2,1H3.
What are the key properties of ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate?
ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate has a molecular weight of 320.22 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate is sourced from PubChem (CID 107498507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).