(E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride

C15H22ClNO — CID 6519127

IUPAC(E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride
SMILESCCN(CC)CCC(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C15H21NO.ClH/c1-3-16(4-2)13-12-15(17)11-10-14-8-6-5-7-9-14;/h5-11H,3-4,12-13H2,1-2H3;1H/b11-10+;
InChIKeyITPJAXDRHSZEEJ-ASTDGNLGSA-N
MW267.80 g/mol
LogP3.42
Rot. Bonds7

About (E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride

(E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride (PubChem CID 6519127) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is (E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride
PubChem CID6519127
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name(E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride
SMILESCCN(CC)CCC(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C15H21NO.ClH/c1-3-16(4-2)13-12-15(17)11-10-14-8-6-5-7-9-14;/h5-11H,3-4,12-13H2,1-2H3;1H/b11-10+;
InChIKeyITPJAXDRHSZEEJ-ASTDGNLGSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.42
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)-1-phenylpent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride (CID 6519127) is (E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride is CCN(CC)CCC(=O)/C=C/c1ccccc1.Cl.
What is the InChIKey of (E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride?
The InChIKey is ITPJAXDRHSZEEJ-ASTDGNLGSA-N. The full InChI is InChI=1S/C15H21NO.ClH/c1-3-16(4-2)13-12-15(17)11-10-14-8-6-5-7-9-14;/h5-11H,3-4,12-13H2,1-2H3;1H/b11-10+;.
What are the key properties of (E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride?
(E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride has a molecular weight of 267.80 g/mol, XLogP of 3.42, 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-phenylpent-1-en-3-one;hydrochloride is sourced from PubChem (CID 6519127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).