ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate

C14H21NO2 — CID 23052926

IUPACethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cc(C)ccc1C
InChIInChI=1S/C14H21NO2/c1-4-17-14(16)7-8-15-10-13-9-11(2)5-6-12(13)3/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyMSOZHXGPVGUCTE-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.35
Rot. Bonds6

About ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate

ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate (PubChem CID 23052926) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
PubChem CID23052926
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cc(C)ccc1C
InChIInChI=1S/C14H21NO2/c1-4-17-14(16)7-8-15-10-13-9-11(2)5-6-12(13)3/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyMSOZHXGPVGUCTE-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2,5-dimethylphenyl)methylamino]-N,N-diethylpropanamide
CID 60960943
2-[(2,5-dimethylphenyl)methylamino]ethyl carbamate
CID 83210925
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
2-[(2,5-dimethylphenyl)methylamino]ethylurea
CID 83111203
1-amino-3-[(2,5-dimethylphenyl)methyl]urea
CID 115192596
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
CID 126479427
ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate
CID 54960586
ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate
CID 86217931
1-(2,5-dimethylphenyl)-N-(hydrazinylmethyl)methanamine
CID 115260731
methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate
CID 115232370
ethyl 3-[(2-methylquinolin-4-yl)methylamino]propanoate
CID 79235448

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate (CID 23052926) is ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate is CCOC(=O)CCNCc1cc(C)ccc1C.
What is the InChIKey of ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate?
The InChIKey is MSOZHXGPVGUCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-17-14(16)7-8-15-10-13-9-11(2)5-6-12(13)3/h5-6,9,15H,4,7-8,10H2,1-3H3.
What are the key properties of ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate?
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate is sourced from PubChem (CID 23052926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).