(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride

C16H24ClNO — CID 45261875

IUPAC(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride
SMILESCCN(CC)CCC(=O)/C=C/c1ccc(C)cc1.Cl
InChIInChI=1S/C16H23NO.ClH/c1-4-17(5-2)13-12-16(18)11-10-15-8-6-14(3)7-9-15;/h6-11H,4-5,12-13H2,1-3H3;1H/b11-10+;
InChIKeyVVYIBVCJJPCAFS-ASTDGNLGSA-N
MW281.83 g/mol
LogP3.73
Rot. Bonds7

About (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride

(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride (PubChem CID 45261875) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride
PubChem CID45261875
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride
SMILESCCN(CC)CCC(=O)/C=C/c1ccc(C)cc1.Cl
InChIInChI=1S/C16H23NO.ClH/c1-4-17(5-2)13-12-16(18)11-10-15-8-6-14(3)7-9-15;/h6-11H,4-5,12-13H2,1-3H3;1H/b11-10+;
InChIKeyVVYIBVCJJPCAFS-ASTDGNLGSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.73
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

Tolperisone Hydrochloride
CID 92965
Eperisone Hydrochloride
CID 123698
1-Propanone, 3-(dimethylamino)-1-phenyl-, hydrochloride (1:1)
CID 92844
Nsc632839
CID 5351362
1-Penten-3-one, 5-(dimethylamino)-1-phenyl-, hydrochloride
CID 6439846
3-(Dimethylamino)-1-(4-hexylphenyl)propan-1-one
CID 3092218
3-(Dimethylamino)-1-(4-heptylphenyl)propan-1-one
CID 21653696
3-(Dibutylamino)-1-(4-hexylphenyl)propan-1-one
CID 23635364
(E)-1-phenyl-5-piperidin-1-ylpent-1-en-3-one
CID 5906240
(3E,5E)-3,5-Bis[(4-methylphenyl)methylidene]-1-(prop-2-enoyl)piperidin-4-one
CID 24796898
3-(Diethylamino)propiophenone
CID 66749
(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 2265530

Frequently Asked Questions

What is the IUPAC name of (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride (CID 45261875) is (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride is CCN(CC)CCC(=O)/C=C/c1ccc(C)cc1.Cl.
What is the InChIKey of (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride?
The InChIKey is VVYIBVCJJPCAFS-ASTDGNLGSA-N. The full InChI is InChI=1S/C16H23NO.ClH/c1-4-17(5-2)13-12-16(18)11-10-15-8-6-14(3)7-9-15;/h6-11H,4-5,12-13H2,1-3H3;1H/b11-10+;.
What are the key properties of (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride?
(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride has a molecular weight of 281.83 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride is sourced from PubChem (CID 45261875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).