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

C16H24BrNO — CID 5386927

IUPAC(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide
SMILESBr.CCN(CC)CCC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C16H23NO.BrH/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+;
InChIKeyYSVICOYQGGDJJK-ASTDGNLGSA-N
MW326.28 g/mol
LogP3.89
Rot. Bonds7

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

(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide (PubChem CID 5386927) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide.

Molecular Properties

Compound Name(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide
PubChem CID5386927
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide
SMILESBr.CCN(CC)CCC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C16H23NO.BrH/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+;
InChIKeyYSVICOYQGGDJJK-ASTDGNLGSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.89
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

(E)-5-(diethylamino)-1-(4-methoxyphenyl)pent-1-en-3-one;hydrochloride
CID 45261861
(E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one
CID 97355451
(E)-N-hydroxy-8-(4-methylphenyl)-6-oxooct-7-enamide
CID 58248631
(E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione
CID 58248588
1-chloro-4-(4-methylphenyl)but-3-en-2-one
CID 77040033
5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one
CID 1474643
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-(diethylamino)-N-methyl-N-(4-methylphenyl)propanamide
CID 58662059
4-[(E)-3-oxopent-1-enyl]benzaldehyde
CID 127259618
(E)-N-(4-aminobutyl)-N-ethyl-3-(4-methylphenyl)prop-2-enamide
CID 83969259
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
CID 123339824
N-ethyl-3-(4-methylphenyl)-N-phenylprop-2-enamide
CID 917661

Frequently Asked Questions

What is the IUPAC name of (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide?
The IUPAC name of (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide (CID 5386927) is (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide.
What is the SMILES notation for (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide?
The canonical SMILES for (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide is Br.CCN(CC)CCC(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of (E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide?
The InChIKey is YSVICOYQGGDJJK-ASTDGNLGSA-N. The full InChI is InChI=1S/C16H23NO.BrH/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;hydrobromide?
(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide has a molecular weight of 326.28 g/mol, XLogP of 3.89, 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;hydrobromide is sourced from PubChem (CID 5386927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).