3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one

C22H20BrNO — CID 17384404

IUPAC3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)CC(Nc2cccc(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C22H20BrNO/c1-16-10-12-18(13-11-16)22(25)15-21(17-6-3-2-4-7-17)24-20-9-5-8-19(23)14-20/h2-14,21,24H,15H2,1H3
InChIKeyKZKPGKZASFPJSR-UHFFFAOYSA-N
MW394.31 g/mol
LogP6.18
Rot. Bonds6

About 3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one

3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one (PubChem CID 17384404) has the molecular formula C22H20BrNO and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
PubChem CID17384404
Molecular FormulaC22H20BrNO
Molecular Weight394.31 g/mol
Exact Mass393.07
IUPAC Name3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)CC(Nc2cccc(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C22H20BrNO/c1-16-10-12-18(13-11-16)22(25)15-21(17-6-3-2-4-7-17)24-20-9-5-8-19(23)14-20/h2-14,21,24H,15H2,1H3
InChIKeyKZKPGKZASFPJSR-UHFFFAOYSA-N
XLogP6.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.31
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 92512541
3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 2975163
3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one
CID 17370256
(3R)-3-(3-methylanilino)-1,3-diphenylpropan-1-one
CID 122397451
3-(4-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
(3R)-3-(4-fluoroanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 971422
(3R)-1-(4-fluorophenyl)-3-(4-methylanilino)-3-phenylpropan-1-one
CID 51695922
3-(4-chlorophenyl)-3-(3-methylanilino)-1-phenylpropan-1-one
CID 132592096
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593538
(3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 40823312

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one?
The IUPAC name of 3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one (CID 17384404) is 3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one is Cc1ccc(C(=O)CC(Nc2cccc(Br)c2)c2ccccc2)cc1.
What is the InChIKey of 3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one?
The InChIKey is KZKPGKZASFPJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO/c1-16-10-12-18(13-11-16)22(25)15-21(17-6-3-2-4-7-17)24-20-9-5-8-19(23)14-20/h2-14,21,24H,15H2,1H3.
What are the key properties of 3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one?
3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one has a molecular weight of 394.31 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 17384404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).