1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one

C17H16BrNO — CID 4558822

IUPAC1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one
SMILESCc1ccc(/N=C/CC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C17H16BrNO/c1-12-3-8-16(13(2)11-12)19-10-9-17(20)14-4-6-15(18)7-5-14/h3-8,10-11H,9H2,1-2H3/b19-10+
InChIKeyKQNOFVYHRGVFBY-VXLYETTFSA-N
MW330.23 g/mol
LogP5.04
Rot. Bonds4

About 1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one

1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one (PubChem CID 4558822) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one
PubChem CID4558822
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one
SMILESCc1ccc(/N=C/CC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C17H16BrNO/c1-12-3-8-16(13(2)11-12)19-10-9-17(20)14-4-6-15(18)7-5-14/h3-8,10-11H,9H2,1-2H3/b19-10+
InChIKeyKQNOFVYHRGVFBY-VXLYETTFSA-N
XLogP5.04
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-(2-methoxyphenyl)iminopropan-1-one
CID 6921941
1-(4-bromophenyl)-3-hydroxyiminopropan-1-one
CID 173446959
3-(3,4-dimethylphenyl)imino-1-(4-methylphenyl)propan-1-one
CID 4127588
1-(4-methylphenyl)-3-(3-methylphenyl)iminopropan-1-one
CID 4131662
3-(2,4-dimethoxyphenyl)imino-1-(4-methylphenyl)propan-1-one
CID 7208289
1-(4-bromophenyl)-3-(3-hydroxyphenyl)iminopropan-1-one
CID 4131664
1-(4-bromophenyl)-2-(2,4-dimethylanilino)ethanone
CID 12909509
1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one
CID 100817184
1-(4-bromophenyl)-2-(2,5-dimethylphenyl)sulfinylethanone
CID 64637079
1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione
CID 877755
1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one
CID 123817992
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one (CID 4558822) is 1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one is Cc1ccc(/N=C/CC(=O)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one?
The InChIKey is KQNOFVYHRGVFBY-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-12-3-8-16(13(2)11-12)19-10-9-17(20)14-4-6-15(18)7-5-14/h3-8,10-11H,9H2,1-2H3/b19-10+.
What are the key properties of 1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one?
1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one has a molecular weight of 330.23 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2,4-dimethylphenyl)iminopropan-1-one is sourced from PubChem (CID 4558822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).