ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate

C14H21NO2 — CID 54960586

IUPACethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1cc(C)ccc1C
InChIInChI=1S/C14H21NO2/c1-5-17-14(16)12(4)15-9-13-8-10(2)6-7-11(13)3/h6-8,12,15H,5,9H2,1-4H3
InChIKeySEGNBHAKAAOTSW-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.34
Rot. Bonds5

About ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate

ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate (PubChem CID 54960586) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate
PubChem CID54960586
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1cc(C)ccc1C
InChIInChI=1S/C14H21NO2/c1-5-17-14(16)12(4)15-9-13-8-10(2)6-7-11(13)3/h6-8,12,15H,5,9H2,1-4H3
InChIKeySEGNBHAKAAOTSW-UHFFFAOYSA-N
XLogP2.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoate
CID 62538862
ethyl 2-[(2-ethylphenyl)methylamino]propanoate
CID 62391416
2-[(2,5-dimethylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 113406667
N-[(2,5-dimethylphenyl)methyl]propan-2-amine
CID 43090140
(2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine
CID 93116797
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
ethyl 2-[(2-propan-2-ylphenyl)methylamino]propanoate
CID 171060467
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]propanoate
CID 54960730
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate
CID 60781980
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557
ethyl 2-[(4-propylphenyl)methylamino]propanoate
CID 83307592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate?
The IUPAC name of ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate (CID 54960586) is ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate is CCOC(=O)C(C)NCc1cc(C)ccc1C.
What is the InChIKey of ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate?
The InChIKey is SEGNBHAKAAOTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-17-14(16)12(4)15-9-13-8-10(2)6-7-11(13)3/h6-8,12,15H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate?
ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate is sourced from PubChem (CID 54960586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).