Benzoic acid, 4-(3-aminopropoxy)-, ethyl ester

HCID 53965558

Notes Reactions

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Basic information

Standard SMILES: CCOC(=O)c1ccc(OCCCN)cc1
InChIKey: JNYVDNINVMSXKX-UHFFFAOYSA-N
Molecular formula: C12H17NO3
Average molar mass: 223.27 g/mol

Names & identifiers

Preferred name: Benzoic acid, 4-(3-aminopropoxy)-, ethyl ester
IUPAC: ethyl 4-(3-aminopropoxy)benzoate

Names & synonyms

Ethyl 4-(3-aminopropoxy)benzoate100840-94-6Benzoic acid, 4-(3-aminopropoxy)-, ethyl ester4-(3-Aminopropoxy)benzoic acid ethyl esterSCHEMBL9798438JNYVDNINVMSXKX-UHFFFAOYSA-NAKOS009163880EN300-10156629A1-05371

Database identifiers

PubChem CID: 53965558

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 61.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 16
Formal charge: 0
Complexity: 200

Related reactions

2 records

New reaction record

HRID 346246As productuspto-grants-1991_10

HRID 2347415As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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