(E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide

C14H20BrNO — CID 15942801

IUPAC(E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide
SMILESBr.CCN(CC)C/C=C/C(=O)c1ccccc1
InChIInChI=1S/C14H19NO.BrH/c1-3-15(4-2)12-8-11-14(16)13-9-6-5-7-10-13;/h5-11H,3-4,12H2,1-2H3;1H/b11-8+;
InChIKeySTEIUYPTXNOYHJ-YGCVIUNWSA-N
MW298.22 g/mol
LogP3.35
Rot. Bonds6

About (E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide

(E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide (PubChem CID 15942801) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is (E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide.

Molecular Properties

Compound Name(E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide
PubChem CID15942801
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name(E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide
SMILESBr.CCN(CC)C/C=C/C(=O)c1ccccc1
InChIInChI=1S/C14H19NO.BrH/c1-3-15(4-2)12-8-11-14(16)13-9-6-5-7-10-13;/h5-11H,3-4,12H2,1-2H3;1H/b11-8+;
InChIKeySTEIUYPTXNOYHJ-YGCVIUNWSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.35
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

(Z)-1-phenylpent-2-en-1-one
CID 91998885
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(2E)-1-phenylhepta-2,6-dien-1-one
CID 12950359
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
6,6-diethoxy-1-phenylhex-2-en-1-one
CID 154199193
N-[(E)-3-oxo-3-phenylprop-1-enyl]propanamide
CID 121009504
8-hydroxy-1-phenyloct-2-en-1-one
CID 86086024
methyl 3-[ethyl(3-phenylprop-2-enyl)amino]propanoate
CID 76931444
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
(E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one
CID 101403623
(E)-7-hydroxy-1,7-diphenyloct-2-en-1-one
CID 138977313

Frequently Asked Questions

What is the IUPAC name of (E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide?
The IUPAC name of (E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide (CID 15942801) is (E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide.
What is the SMILES notation for (E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide?
The canonical SMILES for (E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide is Br.CCN(CC)C/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide?
The InChIKey is STEIUYPTXNOYHJ-YGCVIUNWSA-N. The full InChI is InChI=1S/C14H19NO.BrH/c1-3-15(4-2)12-8-11-14(16)13-9-6-5-7-10-13;/h5-11H,3-4,12H2,1-2H3;1H/b11-8+;.
What are the key properties of (E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide?
(E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide has a molecular weight of 298.22 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(diethylamino)-1-phenylbut-2-en-1-one;hydrobromide is sourced from PubChem (CID 15942801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).