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

C17H26BrNO — CID 6514850

IUPAC(E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide
SMILESBr.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H25NO.BrH/c1-5-18(6-2)14-17(3,4)16(19)13-12-15-10-8-7-9-11-15;/h7-13H,5-6,14H2,1-4H3;1H/b13-12+;
InChIKeyNVTKILPKJSMWTB-UEIGIMKUSA-N
MW340.31 g/mol
LogP4.21
Rot. Bonds7

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

(E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide (PubChem CID 6514850) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is (E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide.

Molecular Properties

Compound Name(E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide
PubChem CID6514850
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name(E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide
SMILESBr.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H25NO.BrH/c1-5-18(6-2)14-17(3,4)16(19)13-12-15-10-8-7-9-11-15;/h7-13H,5-6,14H2,1-4H3;1H/b13-12+;
InChIKeyNVTKILPKJSMWTB-UEIGIMKUSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.21
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-phenylpent-1-en-3-one;hydrobromide?
The IUPAC name of (E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide (CID 6514850) is (E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide.
What is the SMILES notation for (E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide?
The canonical SMILES for (E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide is Br.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide?
The InChIKey is NVTKILPKJSMWTB-UEIGIMKUSA-N. The full InChI is InChI=1S/C17H25NO.BrH/c1-5-18(6-2)14-17(3,4)16(19)13-12-15-10-8-7-9-11-15;/h7-13H,5-6,14H2,1-4H3;1H/b13-12+;.
What are the key properties of (E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide?
(E)-5-(diethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrobromide has a molecular weight of 340.31 g/mol, XLogP of 4.21, 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-phenylpent-1-en-3-one;hydrobromide is sourced from PubChem (CID 6514850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).