2-phenylethyl 3-(methylamino)propanoate

C12H17NO2 — CID 114998421

IUPAC2-phenylethyl 3-(methylamino)propanoate
SMILESCNCCC(=O)OCCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-13-9-7-12(14)15-10-8-11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3
InChIKeyLRKQPLCZHUODCW-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.38
Rot. Bonds6

About 2-phenylethyl 3-(methylamino)propanoate

2-phenylethyl 3-(methylamino)propanoate (PubChem CID 114998421) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-phenylethyl 3-(methylamino)propanoate.

Molecular Properties

Compound Name2-phenylethyl 3-(methylamino)propanoate
PubChem CID114998421
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-phenylethyl 3-(methylamino)propanoate
SMILESCNCCC(=O)OCCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-13-9-7-12(14)15-10-8-11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3
InChIKeyLRKQPLCZHUODCW-UHFFFAOYSA-N
XLogP1.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylethyl 4-methoxybutanoate
CID 78885647
2-phenylethyl 4-methylpentanoate
CID 69256004
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286
2-phenylethyl 4-(ethoxycarbonylamino)butanoate
CID 155528257
2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate
CID 169491826
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
2-(4-phenylmethoxyphenyl)ethyl butanoate
CID 67494063
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
2-phenylethyl acetate
CID 7654
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-(methylamino)propanoate?
The IUPAC name of 2-phenylethyl 3-(methylamino)propanoate (CID 114998421) is 2-phenylethyl 3-(methylamino)propanoate.
What is the SMILES notation for 2-phenylethyl 3-(methylamino)propanoate?
The canonical SMILES for 2-phenylethyl 3-(methylamino)propanoate is CNCCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 3-(methylamino)propanoate?
The InChIKey is LRKQPLCZHUODCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-13-9-7-12(14)15-10-8-11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3.
What are the key properties of 2-phenylethyl 3-(methylamino)propanoate?
2-phenylethyl 3-(methylamino)propanoate has a molecular weight of 207.27 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-(methylamino)propanoate is sourced from PubChem (CID 114998421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).