Ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-isopropoxypropanoate

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Basic information

Standard SMILES: CCOC(=O)C(Cc1ccc(OC)c(CN)c1)OC(C)C
InChIKey: IPGWVGWWRJXEKY-UHFFFAOYSA-N
Molecular formula: C16H25NO4
Average molar mass: 295.37 g/mol

Names & identifiers

Preferred name: Ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-isopropoxypropanoate
IUPAC: ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate

Names & synonyms

SCHEMBL4329833IPGWVGWWRJXEKY-UHFFFAOYSA-NEthyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-isopropoxypropanoateethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-isopropoxypropionate

Database identifiers

PubChem CID: 22493983

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 70.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 21
Formal charge: 0
Complexity: 309

Related reactions

21 records

New reaction record

HRID 97897As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 302292As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 308542As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1224497As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1548440As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1551218As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1816572As reactantuspto-grants-2005_04

HRID 1816573As reactantuspto-grants-2005_04

Compound notes

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