ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate

C16H21NO2 — CID 55063389

IUPACethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1cc(C)ccc1C
InChIInChI=1S/C16H21NO2/c1-6-10-17-16(5,15(18)19-7-2)14-11-12(3)8-9-13(14)4/h1,8-9,11,17H,7,10H2,2-5H3
InChIKeyXBXGNIFJOKWBKQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.30
Rot. Bonds5

About ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate

ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate (PubChem CID 55063389) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate
PubChem CID55063389
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1cc(C)ccc1C
InChIInChI=1S/C16H21NO2/c1-6-10-17-16(5,15(18)19-7-2)14-11-12(3)8-9-13(14)4/h1,8-9,11,17H,7,10H2,2-5H3
InChIKeyXBXGNIFJOKWBKQ-UHFFFAOYSA-N
XLogP2.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5-dimethylphenyl)-2-(2-methoxyethylamino)propanoate
CID 62541176
ethyl 2-(cyclopropylmethylamino)-2-(2,5-dimethylphenyl)propanoate
CID 61001487
ethyl 2-[2-(dimethylamino)ethylamino]-2-(2,5-dimethylphenyl)propanoate
CID 61002169
methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate
CID 55062919
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
ethyl 2-(cyclopentylamino)-2-(2,5-dimethylphenyl)propanoate
CID 60998776
ethyl 2-(2,5-dimethylphenyl)-2-methylpropanoate
CID 62550626
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
CID 62365825
ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
CID 62367214
ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62915549
ethyl 2-(2-chlorophenyl)-2-(propylamino)propanoate
CID 60796649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate?
The IUPAC name of ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate (CID 55063389) is ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate.
What is the SMILES notation for ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate?
The canonical SMILES for ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate is C#CCNC(C)(C(=O)OCC)c1cc(C)ccc1C.
What is the InChIKey of ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate?
The InChIKey is XBXGNIFJOKWBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-6-10-17-16(5,15(18)19-7-2)14-11-12(3)8-9-13(14)4/h1,8-9,11,17H,7,10H2,2-5H3.
What are the key properties of ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate?
ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate has a molecular weight of 259.35 g/mol, XLogP of 2.30, 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)-2-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 55063389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).