3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one

C13H17NO — CID 57362091

IUPAC3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(C(=O)C=CN(C)C)c1
InChIInChI=1S/C13H17NO/c1-10-5-6-11(2)12(9-10)13(15)7-8-14(3)4/h5-9H,1-4H3
InChIKeyHQRNITJFVDHPIC-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.56
Rot. Bonds3

About 3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one

3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 57362091) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
PubChem CID57362091
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(C(=O)C=CN(C)C)c1
InChIInChI=1S/C13H17NO/c1-10-5-6-11(2)12(9-10)13(15)7-8-14(3)4/h5-9H,1-4H3
InChIKeyHQRNITJFVDHPIC-UHFFFAOYSA-N
XLogP2.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane
CID 123936129
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237
(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 12535994
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213
3,3-bis(2,5-dimethylphenyl)-N,N-dimethylprop-2-enamide
CID 102204543
(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 171617110
(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 51045999
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337
(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
CID 51045980

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one (CID 57362091) is 3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one is Cc1ccc(C)c(C(=O)C=CN(C)C)c1.
What is the InChIKey of 3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is HQRNITJFVDHPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-5-6-11(2)12(9-10)13(15)7-8-14(3)4/h5-9H,1-4H3.
What are the key properties of 3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one?
3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 203.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 57362091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).