3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one

C12H13NO — CID 116825545

IUPAC3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one
SMILESCc1ccccc1C(=O)C#CN(C)C
InChIInChI=1S/C12H13NO/c1-10-6-4-5-7-11(10)12(14)8-9-13(2)3/h4-7H,1-3H3
InChIKeyONZNJXKVLOADEV-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.70
Rot. Bonds1

About 3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one

3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one (PubChem CID 116825545) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one
PubChem CID116825545
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one
SMILESCc1ccccc1C(=O)C#CN(C)C
InChIInChI=1S/C12H13NO/c1-10-6-4-5-7-11(10)12(14)8-9-13(2)3/h4-7H,1-3H3
InChIKeyONZNJXKVLOADEV-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825668
ethane;1-(2-methylphenyl)ethanone
CID 91374073
1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
CID 116825888
2-(dimethylamino)-1-(2-methylphenyl)ethanone;hydrochloride
CID 178200159
2,2-bis(2-methylphenyl)ethenone
CID 102330558
carbanide;1-(2-methylphenyl)ethanone;tris(yttrium)
CID 160605653
N-chloro-N,2-dimethylbenzamide
CID 166437996
N-iodo-N,2-dimethylbenzamide
CID 143099347
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
2,2,2-trideuterio-1-(2-methylphenyl)ethanone
CID 10486909
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
N,2-dimethylbenzohydrazide;hydrochloride
CID 21321934

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one?
The IUPAC name of 3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one (CID 116825545) is 3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one is Cc1ccccc1C(=O)C#CN(C)C.
What is the InChIKey of 3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one?
The InChIKey is ONZNJXKVLOADEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-10-6-4-5-7-11(10)12(14)8-9-13(2)3/h4-7H,1-3H3.
What are the key properties of 3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one?
3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one has a molecular weight of 187.24 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 116825545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).