1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one

C16H16BrNO — CID 877320

IUPAC1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one
SMILESCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO/c1-12-2-8-15(9-3-12)18-11-10-16(19)13-4-6-14(17)7-5-13/h2-9,18H,10-11H2,1H3
InChIKeyXXUXHPXKERVBDA-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.44
Rot. Bonds5

About 1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one

1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one (PubChem CID 877320) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one
PubChem CID877320
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one
SMILESCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO/c1-12-2-8-15(9-3-12)18-11-10-16(19)13-4-6-14(17)7-5-13/h2-9,18H,10-11H2,1H3
InChIKeyXXUXHPXKERVBDA-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one (CID 877320) is 1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one is Cc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one?
The InChIKey is XXUXHPXKERVBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-12-2-8-15(9-3-12)18-11-10-16(19)13-4-6-14(17)7-5-13/h2-9,18H,10-11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one?
1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one has a molecular weight of 318.21 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-methylanilino)propan-1-one is sourced from PubChem (CID 877320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).