(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride

C17H25Cl2NO — CID 6474477

IUPAC(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride
SMILESCCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H24ClNO.ClH/c1-5-19(6-2)13-17(3,4)16(20)12-9-14-7-10-15(18)11-8-14;/h7-12H,5-6,13H2,1-4H3;1H/b12-9+;
InChIKeyRDXGDRDLDZBVEV-NBYYMMLRSA-N
MW330.30 g/mol
LogP4.71
Rot. Bonds7

About (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride

(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride (PubChem CID 6474477) has the molecular formula C17H25Cl2NO and a molecular weight of 330.30 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride
PubChem CID6474477
Molecular FormulaC17H25Cl2NO
Molecular Weight330.30 g/mol
Exact Mass329.13
IUPAC Name(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride
SMILESCCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H24ClNO.ClH/c1-5-19(6-2)13-17(3,4)16(20)12-9-14-7-10-15(18)11-8-14;/h7-12H,5-6,13H2,1-4H3;1H/b12-9+;
InChIKeyRDXGDRDLDZBVEV-NBYYMMLRSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 54.71
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)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride (CID 6474477) is (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride is CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1.Cl.
What is the InChIKey of (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride?
The InChIKey is RDXGDRDLDZBVEV-NBYYMMLRSA-N. The full InChI is InChI=1S/C17H24ClNO.ClH/c1-5-19(6-2)13-17(3,4)16(20)12-9-14-7-10-15(18)11-8-14;/h7-12H,5-6,13H2,1-4H3;1H/b12-9+;.
What are the key properties of (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride?
(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride has a molecular weight of 330.30 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrochloride is sourced from PubChem (CID 6474477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).