(E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride

C15H22ClNO — CID 6366949

IUPAC(E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride
SMILESCN(C)CC(C)(C)C(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C15H21NO.ClH/c1-15(2,12-16(3)4)14(17)11-10-13-8-6-5-7-9-13;/h5-11H,12H2,1-4H3;1H/b11-10+;
InChIKeyOKJBLELSMHKFFK-ASTDGNLGSA-N
MW267.80 g/mol
LogP3.28
Rot. Bonds5

About (E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride

(E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride (PubChem CID 6366949) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride
PubChem CID6366949
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name(E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride
SMILESCN(C)CC(C)(C)C(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C15H21NO.ClH/c1-15(2,12-16(3)4)14(17)11-10-13-8-6-5-7-9-13;/h5-11H,12H2,1-4H3;1H/b11-10+;
InChIKeyOKJBLELSMHKFFK-ASTDGNLGSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.28
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)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride (CID 6366949) is (E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride is CN(C)CC(C)(C)C(=O)/C=C/c1ccccc1.Cl.
What is the InChIKey of (E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride?
The InChIKey is OKJBLELSMHKFFK-ASTDGNLGSA-N. The full InChI is InChI=1S/C15H21NO.ClH/c1-15(2,12-16(3)4)14(17)11-10-13-8-6-5-7-9-13;/h5-11H,12H2,1-4H3;1H/b11-10+;.
What are the key properties of (E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride?
(E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride has a molecular weight of 267.80 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-4,4-dimethyl-1-phenylpent-1-en-3-one;hydrochloride is sourced from PubChem (CID 6366949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).