(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one

C13H17NO2 — CID 12535994

IUPAC(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(O)c(C(=O)/C=C/N(C)C)cc1C
InChIInChI=1S/C13H17NO2/c1-9-7-11(13(16)8-10(9)2)12(15)5-6-14(3)4/h5-8,16H,1-4H3/b6-5+
InChIKeyXUWZXYHVEWPWHU-AATRIKPKSA-N
MW219.28 g/mol
LogP2.27
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 12535994) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
PubChem CID12535994
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(O)c(C(=O)/C=C/N(C)C)cc1C
InChIInChI=1S/C13H17NO2/c1-9-7-11(13(16)8-10(9)2)12(15)5-6-14(3)4/h5-8,16H,1-4H3/b6-5+
InChIKeyXUWZXYHVEWPWHU-AATRIKPKSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 171617110
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 57362091
1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 72789848
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-hydroxyphenyl]acetamide
CID 30850442
(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane
CID 123936129
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268
(E)-3-(dimethylamino)-1-(4-fluoro-2-hydroxy-3-methylphenyl)prop-2-en-1-one
CID 134891846
1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one
CID 2766149
3-(dimethylamino)-1-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 75210946
(E)-3-(dimethylamino)-1-(3-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 11608167

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one (CID 12535994) is (E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one is Cc1cc(O)c(C(=O)/C=C/N(C)C)cc1C.
What is the InChIKey of (E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is XUWZXYHVEWPWHU-AATRIKPKSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-7-11(13(16)8-10(9)2)12(15)5-6-14(3)4/h5-8,16H,1-4H3/b6-5+.
What are the key properties of (E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 12535994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).