1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one

C18H20BrNO — CID 956953

IUPAC1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one
SMILESCC(C)c1ccc(NCCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H20BrNO/c1-13(2)14-5-9-17(10-6-14)20-12-11-18(21)15-3-7-16(19)8-4-15/h3-10,13,20H,11-12H2,1-2H3
InChIKeyNMGFSQGJRIPVSB-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.26
Rot. Bonds6

About 1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one

1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one (PubChem CID 956953) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one
PubChem CID956953
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one
SMILESCC(C)c1ccc(NCCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H20BrNO/c1-13(2)14-5-9-17(10-6-14)20-12-11-18(21)15-3-7-16(19)8-4-15/h3-10,13,20H,11-12H2,1-2H3
InChIKeyNMGFSQGJRIPVSB-UHFFFAOYSA-N
XLogP5.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.26
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-propan-2-ylanilino)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one (CID 956953) is 1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one is CC(C)c1ccc(NCCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one?
The InChIKey is NMGFSQGJRIPVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-13(2)14-5-9-17(10-6-14)20-12-11-18(21)15-3-7-16(19)8-4-15/h3-10,13,20H,11-12H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one?
1-(4-bromophenyl)-3-(4-propan-2-ylanilino)propan-1-one has a molecular weight of 346.27 g/mol, XLogP of 5.26, 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-propan-2-ylanilino)propan-1-one is sourced from PubChem (CID 956953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).