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

C18H28BrNO — CID 5351334

IUPAC(E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide
SMILESBr.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C18H27NO.BrH/c1-6-19(7-2)14-18(4,5)17(20)13-12-16-10-8-15(3)9-11-16;/h8-13H,6-7,14H2,1-5H3;1H/b13-12+;
InChIKeyLFYDERZZJPZNGL-UEIGIMKUSA-N
MW354.33 g/mol
LogP4.52
Rot. Bonds7

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

(E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide (PubChem CID 5351334) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is (E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide.

Molecular Properties

Compound Name(E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide
PubChem CID5351334
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name(E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide
SMILESBr.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C18H27NO.BrH/c1-6-19(7-2)14-18(4,5)17(20)13-12-16-10-8-15(3)9-11-16;/h8-13H,6-7,14H2,1-5H3;1H/b13-12+;
InChIKeyLFYDERZZJPZNGL-UEIGIMKUSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of (E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide?
The IUPAC name of (E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide (CID 5351334) is (E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide.
What is the SMILES notation for (E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide?
The canonical SMILES for (E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide is Br.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of (E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide?
The InChIKey is LFYDERZZJPZNGL-UEIGIMKUSA-N. The full InChI is InChI=1S/C18H27NO.BrH/c1-6-19(7-2)14-18(4,5)17(20)13-12-16-10-8-15(3)9-11-16;/h8-13H,6-7,14H2,1-5H3;1H/b13-12+;.
What are the key properties of (E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide?
(E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide has a molecular weight of 354.33 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(diethylamino)-4,4-dimethyl-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide is sourced from PubChem (CID 5351334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).