2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride

C14H20ClNO2 — CID 139224093

IUPAC2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride
SMILESC=C(CN(C)C)C(=O)c1ccc(OCC)cc1.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-5-17-13-8-6-12(7-9-13)14(16)11(2)10-15(3)4;/h6-9H,2,5,10H2,1,3-4H3;1H
InChIKeyZWFDOCFFGKSEQL-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.81
Rot. Bonds6

About 2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride

2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride (PubChem CID 139224093) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride
PubChem CID139224093
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride
SMILESC=C(CN(C)C)C(=O)c1ccc(OCC)cc1.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-5-17-13-8-6-12(7-9-13)14(16)11(2)10-15(3)4;/h6-9H,2,5,10H2,1,3-4H3;1H
InChIKeyZWFDOCFFGKSEQL-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-2-oxoacetic acid
CID 5054841
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
[4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate
CID 10477008
3-bromo-1-(4-ethoxyphenyl)propane-1,2-dione
CID 94697053
1-but-1-en-2-yl-4-ethoxybenzene
CID 129179740
1-(4-ethoxyphenyl)ethenamine
CID 129289710
2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3705952
(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
CID 20834174
N,N-bis(cyanomethyl)-4-ethoxybenzamide
CID 710517
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
4-(4-ethoxyphenyl)benzamide
CID 163572533
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride (CID 139224093) is 2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride is C=C(CN(C)C)C(=O)c1ccc(OCC)cc1.Cl.
What is the InChIKey of 2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is ZWFDOCFFGKSEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c1-5-17-13-8-6-12(7-9-13)14(16)11(2)10-15(3)4;/h6-9H,2,5,10H2,1,3-4H3;1H.
What are the key properties of 2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride?
2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 139224093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).