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

C17H18BrNO — CID 877415

IUPAC1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one
SMILESCCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO/c1-2-13-3-9-16(10-4-13)19-12-11-17(20)14-5-7-15(18)8-6-14/h3-10,19H,2,11-12H2,1H3
InChIKeyBPDBFCSMKSAANN-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.70
Rot. Bonds6

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

1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one (PubChem CID 877415) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one
PubChem CID877415
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one
SMILESCCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO/c1-2-13-3-9-16(10-4-13)19-12-11-17(20)14-5-7-15(18)8-6-14/h3-10,19H,2,11-12H2,1H3
InChIKeyBPDBFCSMKSAANN-UHFFFAOYSA-N
XLogP4.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.70
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-ethylanilino)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one (CID 877415) is 1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one is CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one?
The InChIKey is BPDBFCSMKSAANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-2-13-3-9-16(10-4-13)19-12-11-17(20)14-5-7-15(18)8-6-14/h3-10,19H,2,11-12H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one?
1-(4-bromophenyl)-3-(4-ethylanilino)propan-1-one has a molecular weight of 332.24 g/mol, XLogP of 4.70, 6 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-ethylanilino)propan-1-one is sourced from PubChem (CID 877415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).