Ethyl 4-amino-3-phenylbutanoate

HCID 54347

Notes Reactions

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Basic information

CAS: 79133-14-5
Standard SMILES: CCOC(=O)CC(CN)c1ccccc1
InChIKey: ADSZNFBIRHALJL-UHFFFAOYSA-N
Molecular formula: C12H17NO2
Average molar mass: 207.27 g/mol
Monoisotopic mass: 207.12592879

Names & identifiers

Preferred name: Ethyl 4-amino-3-phenylbutanoate
IUPAC: ethyl 4-amino-3-phenylbutanoate

Names & synonyms

ethyl 4-amino-3-phenylbutanoate79133-14-5DTXSID301000294RefChem:1084930DTXCID901427258Ethyl ester of phenigamaButyric acid, 4-amino-3-phenyl-, ethyl esterbeta-(Aminomethyl)hydrocinnamic acid ethyl esterHYDROCINNAMIC ACID, beta-(AMINOMETHYL)-, ETHYL ESTERethyl4-amino-3-phenylbutanoateSCHEMBL5319563ethyl 4-amino-3-phenyl-butanoate

Show more names

STK399972AKOS000313213CS-0299095ST45101685EN300-6747379

Database identifiers

CAS: 79133-14-5
PubChem CID: 54347
DTXSID: DTXSID301000294
Nikkaji: J59.892E

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 188

Related reactions

1 records

New reaction record

HRID 155312As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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