2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride

C12H16ClNO — CID 3063374

IUPAC2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride
SMILESC=C(CN(C)C)C(=O)c1ccccc1.Cl
InChIInChI=1S/C12H15NO.ClH/c1-10(9-13(2)3)12(14)11-7-5-4-6-8-11;/h4-8H,1,9H2,2-3H3;1H
InChIKeySLQVHPCGONHBGQ-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.41
Rot. Bonds4

About 2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride

2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride (PubChem CID 3063374) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride
PubChem CID3063374
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride
SMILESC=C(CN(C)C)C(=O)c1ccccc1.Cl
InChIInChI=1S/C12H15NO.ClH/c1-10(9-13(2)3)12(14)11-7-5-4-6-8-11;/h4-8H,1,9H2,2-3H3;1H
InChIKeySLQVHPCGONHBGQ-UHFFFAOYSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.41
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 2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride?
The IUPAC name of 2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride (CID 3063374) is 2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride?
The canonical SMILES for 2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride is C=C(CN(C)C)C(=O)c1ccccc1.Cl.
What is the InChIKey of 2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride?
The InChIKey is SLQVHPCGONHBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.ClH/c1-10(9-13(2)3)12(14)11-7-5-4-6-8-11;/h4-8H,1,9H2,2-3H3;1H.
What are the key properties of 2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride?
2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride has a molecular weight of 225.72 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride is sourced from PubChem (CID 3063374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).