3-ethoxypropyl 4-amino-2-chlorobenzoate

C12H16ClNO3 — CID 65180615

IUPAC3-ethoxypropyl 4-amino-2-chlorobenzoate
SMILESCCOCCCOC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-2-16-6-3-7-17-12(15)10-5-4-9(14)8-11(10)13/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyCFDADKXGXLWQJQ-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.51
Rot. Bonds6

About 3-ethoxypropyl 4-amino-2-chlorobenzoate

3-ethoxypropyl 4-amino-2-chlorobenzoate (PubChem CID 65180615) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-ethoxypropyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name3-ethoxypropyl 4-amino-2-chlorobenzoate
PubChem CID65180615
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name3-ethoxypropyl 4-amino-2-chlorobenzoate
SMILESCCOCCCOC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-2-16-6-3-7-17-12(15)10-5-4-9(14)8-11(10)13/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyCFDADKXGXLWQJQ-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-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
CID 103178455
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
CID 115517880
2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
CID 3027371
2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
CID 24835033
ethoxymethyl 5-amino-2-chlorobenzoate
CID 65369551
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate
CID 67420819
3-(2-methoxyethoxy)propyl 4-amino-2-methylbenzoate
CID 103403389
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
butyl 4-amino-2-methylbenzoate
CID 45089758
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 4-amino-2-chlorobenzoate?
The IUPAC name of 3-ethoxypropyl 4-amino-2-chlorobenzoate (CID 65180615) is 3-ethoxypropyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for 3-ethoxypropyl 4-amino-2-chlorobenzoate?
The canonical SMILES for 3-ethoxypropyl 4-amino-2-chlorobenzoate is CCOCCCOC(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-ethoxypropyl 4-amino-2-chlorobenzoate?
The InChIKey is CFDADKXGXLWQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-2-16-6-3-7-17-12(15)10-5-4-9(14)8-11(10)13/h4-5,8H,2-3,6-7,14H2,1H3.
What are the key properties of 3-ethoxypropyl 4-amino-2-chlorobenzoate?
3-ethoxypropyl 4-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 3-ethoxypropyl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 65180615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).