ethyl 2-(aminomethyl)-3-phenylpropanoate

C12H17NO2 — CID 19611763

IUPACethyl 2-(aminomethyl)-3-phenylpropanoate
SMILESCCOC(=O)C(CN)Cc1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3
InChIKeyIIBVGXXBKONSOJ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.37
Rot. Bonds5

About ethyl 2-(aminomethyl)-3-phenylpropanoate

ethyl 2-(aminomethyl)-3-phenylpropanoate (PubChem CID 19611763) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-phenylpropanoate
PubChem CID19611763
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 2-(aminomethyl)-3-phenylpropanoate
SMILESCCOC(=O)C(CN)Cc1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3
InChIKeyIIBVGXXBKONSOJ-UHFFFAOYSA-N
XLogP1.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-phenylpropanoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-phenylpropanoate (CID 19611763) is ethyl 2-(aminomethyl)-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-phenylpropanoate is CCOC(=O)C(CN)Cc1ccccc1.
What is the InChIKey of ethyl 2-(aminomethyl)-3-phenylpropanoate?
The InChIKey is IIBVGXXBKONSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-3-phenylpropanoate?
ethyl 2-(aminomethyl)-3-phenylpropanoate has a molecular weight of 207.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-phenylpropanoate is sourced from PubChem (CID 19611763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).