1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride

C12H15Cl2NO — CID 16655604

IUPAC1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride
SMILESC=C(CN(C)C)C(=O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C12H14ClNO.ClH/c1-9(8-14(2)3)12(15)10-4-6-11(13)7-5-10;/h4-7H,1,8H2,2-3H3;1H
InChIKeyDIGQGZXSVLEBKM-UHFFFAOYSA-N
MW260.16 g/mol
LogP3.06
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride

1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride (PubChem CID 16655604) has the molecular formula C12H15Cl2NO and a molecular weight of 260.16 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride
PubChem CID16655604
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC Name1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride
SMILESC=C(CN(C)C)C(=O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C12H14ClNO.ClH/c1-9(8-14(2)3)12(15)10-4-6-11(13)7-5-10;/h4-7H,1,8H2,2-3H3;1H
InChIKeyDIGQGZXSVLEBKM-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 53.06
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 1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride (CID 16655604) is 1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride is C=C(CN(C)C)C(=O)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride?
The InChIKey is DIGQGZXSVLEBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO.ClH/c1-9(8-14(2)3)12(15)10-4-6-11(13)7-5-10;/h4-7H,1,8H2,2-3H3;1H.
What are the key properties of 1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride?
1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride has a molecular weight of 260.16 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(dimethylamino)methyl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 16655604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).