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

C15H21Cl2NO — CID 45261939

IUPAC(E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride
SMILESCCN(CC)CCC(=O)/C=C/c1ccc(Cl)cc1.Cl
InChIInChI=1S/C15H20ClNO.ClH/c1-3-17(4-2)12-11-15(18)10-7-13-5-8-14(16)9-6-13;/h5-10H,3-4,11-12H2,1-2H3;1H/b10-7+;
InChIKeyYESPBPNDNFXWMM-HCUGZAAXSA-N
MW302.25 g/mol
LogP4.08
Rot. Bonds7

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

(E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride (PubChem CID 45261939) has the molecular formula C15H21Cl2NO and a molecular weight of 302.25 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride
PubChem CID45261939
Molecular FormulaC15H21Cl2NO
Molecular Weight302.25 g/mol
Exact Mass301.10
IUPAC Name(E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride
SMILESCCN(CC)CCC(=O)/C=C/c1ccc(Cl)cc1.Cl
InChIInChI=1S/C15H20ClNO.ClH/c1-3-17(4-2)12-11-15(18)10-7-13-5-8-14(16)9-6-13;/h5-10H,3-4,11-12H2,1-2H3;1H/b10-7+;
InChIKeyYESPBPNDNFXWMM-HCUGZAAXSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 54.08
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)pent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride (CID 45261939) is (E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride is CCN(CC)CCC(=O)/C=C/c1ccc(Cl)cc1.Cl.
What is the InChIKey of (E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride?
The InChIKey is YESPBPNDNFXWMM-HCUGZAAXSA-N. The full InChI is InChI=1S/C15H20ClNO.ClH/c1-3-17(4-2)12-11-15(18)10-7-13-5-8-14(16)9-6-13;/h5-10H,3-4,11-12H2,1-2H3;1H/b10-7+;.
What are the key properties of (E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride?
(E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride has a molecular weight of 302.25 g/mol, XLogP of 4.08, 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)pent-1-en-3-one;hydrochloride is sourced from PubChem (CID 45261939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).