2-propoxyethyl 5-amino-2-chlorobenzoate

C12H16ClNO3 — CID 63686521

IUPAC2-propoxyethyl 5-amino-2-chlorobenzoate
SMILESCCCOCCOC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H16ClNO3/c1-2-5-16-6-7-17-12(15)10-8-9(14)3-4-11(10)13/h3-4,8H,2,5-7,14H2,1H3
InChIKeyURPIQZKKHVGUHN-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.51
Rot. Bonds6

About 2-propoxyethyl 5-amino-2-chlorobenzoate

2-propoxyethyl 5-amino-2-chlorobenzoate (PubChem CID 63686521) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-propoxyethyl 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name2-propoxyethyl 5-amino-2-chlorobenzoate
PubChem CID63686521
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-propoxyethyl 5-amino-2-chlorobenzoate
SMILESCCCOCCOC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H16ClNO3/c1-2-5-16-6-7-17-12(15)10-8-9(14)3-4-11(10)13/h3-4,8H,2,5-7,14H2,1H3
InChIKeyURPIQZKKHVGUHN-UHFFFAOYSA-N
XLogP2.51
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.51
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

2-propoxyethyl 2-chloro-5-sulfanylbenzoate
CID 107018766
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate
CID 61490469
2-propoxyethyl 4-amino-2-fluorobenzoate
CID 55231855
ethoxymethyl 5-amino-2-chlorobenzoate
CID 65369551
2-methylsulfanylethyl 5-amino-2-chlorobenzoate
CID 115898057
propyl 2,5-dichlorobenzoate
CID 43389536
ethyl 5-amino-2-(2-propoxyethoxy)benzoate
CID 55232457
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2,5-dichlorobenzoate
CID 101066319
[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
CID 62326124
2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
CID 103178455

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 5-amino-2-chlorobenzoate?
The IUPAC name of 2-propoxyethyl 5-amino-2-chlorobenzoate (CID 63686521) is 2-propoxyethyl 5-amino-2-chlorobenzoate.
What is the SMILES notation for 2-propoxyethyl 5-amino-2-chlorobenzoate?
The canonical SMILES for 2-propoxyethyl 5-amino-2-chlorobenzoate is CCCOCCOC(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 2-propoxyethyl 5-amino-2-chlorobenzoate?
The InChIKey is URPIQZKKHVGUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-2-5-16-6-7-17-12(15)10-8-9(14)3-4-11(10)13/h3-4,8H,2,5-7,14H2,1H3.
What are the key properties of 2-propoxyethyl 5-amino-2-chlorobenzoate?
2-propoxyethyl 5-amino-2-chlorobenzoate has a molecular weight of 257.72 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 5-amino-2-chlorobenzoate is sourced from PubChem (CID 63686521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).