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

C13H18ClNO — CID 6439846

IUPAC(E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride
SMILESCN(C)CCC(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-14(2)11-10-13(15)9-8-12-6-4-3-5-7-12;/h3-9H,10-11H2,1-2H3;1H/b9-8+;
InChIKeyQFIBMGHTKGVQFG-HRNDJLQDSA-N
MW239.75 g/mol
LogP2.64
Rot. Bonds5

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

(E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride (PubChem CID 6439846) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride
PubChem CID6439846
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride
SMILESCN(C)CCC(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-14(2)11-10-13(15)9-8-12-6-4-3-5-7-12;/h3-9H,10-11H2,1-2H3;1H/b9-8+;
InChIKeyQFIBMGHTKGVQFG-HRNDJLQDSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.64
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-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride (CID 6439846) is (E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride is CN(C)CCC(=O)/C=C/c1ccccc1.Cl.
What is the InChIKey of (E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride?
The InChIKey is QFIBMGHTKGVQFG-HRNDJLQDSA-N. The full InChI is InChI=1S/C13H17NO.ClH/c1-14(2)11-10-13(15)9-8-12-6-4-3-5-7-12;/h3-9H,10-11H2,1-2H3;1H/b9-8+;.
What are the key properties of (E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride?
(E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride has a molecular weight of 239.75 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-1-phenylpent-1-en-3-one;hydrochloride is sourced from PubChem (CID 6439846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).