1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone

C14H17NO2 — CID 116589496

IUPAC1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1cc(C)c(OC)cc1C
InChIInChI=1S/C14H17NO2/c1-5-6-15-9-13(16)12-7-11(3)14(17-4)8-10(12)2/h1,7-8,15H,6,9H2,2-4H3
InChIKeyGAFZPMWQJZGAMI-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.72
Rot. Bonds5

About 1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone

1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone (PubChem CID 116589496) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
PubChem CID116589496
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1cc(C)c(OC)cc1C
InChIInChI=1S/C14H17NO2/c1-5-6-15-9-13(16)12-7-11(3)14(17-4)8-10(12)2/h1,7-8,15H,6,9H2,2-4H3
InChIKeyGAFZPMWQJZGAMI-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylamino)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 98015033
2-[[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]amino]propanoic acid
CID 112513634
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
CID 94262228
1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589430
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione
CID 98579550
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-2-(ethylamino)ethanone
CID 94978957
2-(ethylamino)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethanone
CID 94978289
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 105127255
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone (CID 116589496) is 1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)c1cc(C)c(OC)cc1C.
What is the InChIKey of 1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is GAFZPMWQJZGAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-5-6-15-9-13(16)12-7-11(3)14(17-4)8-10(12)2/h1,7-8,15H,6,9H2,2-4H3.
What are the key properties of 1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone?
1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 231.29 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 116589496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).