1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine

C12H16ClNO — CID 70493834

IUPAC1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine
SMILESC=C(C)C(=O)c1ccc(Cl)cc1.CNC
InChIInChI=1S/C10H9ClO.C2H7N/c1-7(2)10(12)8-3-5-9(11)6-4-8;1-3-2/h3-6H,1H2,2H3;3H,1-2H3
InChIKeyWPXSWJQILWYGQO-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.93
Rot. Bonds2

About 1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine

1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine (PubChem CID 70493834) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine
PubChem CID70493834
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine
SMILESC=C(C)C(=O)c1ccc(Cl)cc1.CNC
InChIInChI=1S/C10H9ClO.C2H7N/c1-7(2)10(12)8-3-5-9(11)6-4-8;1-3-2/h3-6H,1H2,2H3;3H,1-2H3
InChIKeyWPXSWJQILWYGQO-UHFFFAOYSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
CID 18981011
2-chloro-1-(4-chlorophenyl)prop-2-en-1-one;methanol
CID 143536672
1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 112698739
2-(4-chlorophenyl)-2-oxoacetate
CID 18626556
1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one
CID 130136666
2-(4-chlorophenyl)-2-oxoacetohydrazide
CID 163907159
N-acetyl-4-chlorobenzamide
CID 11735747
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 82113368
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
CID 115780906
2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one
CID 146008520
1-(4-chlorophenyl)ethenyl methyl carbonate
CID 11085134

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine?
The IUPAC name of 1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine (CID 70493834) is 1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine is C=C(C)C(=O)c1ccc(Cl)cc1.CNC.
What is the InChIKey of 1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine?
The InChIKey is WPXSWJQILWYGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO.C2H7N/c1-7(2)10(12)8-3-5-9(11)6-4-8;1-3-2/h3-6H,1H2,2H3;3H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine?
1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine has a molecular weight of 225.72 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine is sourced from PubChem (CID 70493834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).