3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one

C14H17NO2 — CID 116825467

IUPAC3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)C#CN(C)C
InChIInChI=1S/C14H17NO2/c1-10-8-12(13(16)6-7-15(3)4)14(17-5)9-11(10)2/h8-9H,1-5H3
InChIKeyUPZVZLOQAUSQAO-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.02
Rot. Bonds2

About 3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one

3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one (PubChem CID 116825467) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one
PubChem CID116825467
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)C#CN(C)C
InChIInChI=1S/C14H17NO2/c1-10-8-12(13(16)6-7-15(3)4)14(17-5)9-11(10)2/h8-9H,1-5H3
InChIKeyUPZVZLOQAUSQAO-UHFFFAOYSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4,5-dimethylbenzoyl cyanide
CID 116918953
2-methoxy-4,5-dimethylbenzoyl bromide
CID 116924546
2,5-dimethoxy-4-methylbenzoyl cyanide
CID 116918983
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one
CID 116825445
5-fluoro-2-methoxy-N,N,4-trimethylbenzamide
CID 164883070
methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
CID 82114608
3-methoxy-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82053835
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
2-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-1-one
CID 116920372
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one?
The IUPAC name of 3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one (CID 116825467) is 3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one is COc1cc(C)c(C)cc1C(=O)C#CN(C)C.
What is the InChIKey of 3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one?
The InChIKey is UPZVZLOQAUSQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-8-12(13(16)6-7-15(3)4)14(17-5)9-11(10)2/h8-9H,1-5H3.
What are the key properties of 3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one?
3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 116825467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).