(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one

C13H17NO3 — CID 1481362

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/N(C)C)cc1OC
InChIInChI=1S/C13H17NO3/c1-14(2)8-7-11(15)10-5-6-12(16-3)13(9-10)17-4/h5-9H,1-4H3/b8-7+
InChIKeySUPCYQIUOSDKPA-BQYQJAHWSA-N
MW235.28 g/mol
LogP1.96
Rot. Bonds5

About (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 1481362) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID1481362
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/N(C)C)cc1OC
InChIInChI=1S/C13H17NO3/c1-14(2)8-7-11(15)10-5-6-12(16-3)13(9-10)17-4/h5-9H,1-4H3/b8-7+
InChIKeySUPCYQIUOSDKPA-BQYQJAHWSA-N
XLogP1.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1-(4-ethyl-3-methoxyphenyl)prop-2-en-1-one
CID 91007742
1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one
CID 174439802
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 63706116
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
(Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal
CID 12523502
3-(dimethylamino)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 66935305
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one (CID 1481362) is (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one is COc1ccc(C(=O)/C=C/N(C)C)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is SUPCYQIUOSDKPA-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14(2)8-7-11(15)10-5-6-12(16-3)13(9-10)17-4/h5-9H,1-4H3/b8-7+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 1481362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).