3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol

C21H19Br2NO — CID 132593927

IUPAC3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol
SMILESOC(CC(Nc1ccc(Br)cc1)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H19Br2NO/c22-17-8-6-15(7-9-17)20(24-19-12-10-18(23)11-13-19)14-21(25)16-4-2-1-3-5-16/h1-13,20-21,24-25H,14H2
InChIKeyLCKBXMUXDKLXQK-UHFFFAOYSA-N
MW461.20 g/mol
LogP6.49
Rot. Bonds6

About 3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol

3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol (PubChem CID 132593927) has the molecular formula C21H19Br2NO and a molecular weight of 461.20 g/mol. Its IUPAC name is 3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol
PubChem CID132593927
Molecular FormulaC21H19Br2NO
Molecular Weight461.20 g/mol
Exact Mass458.98
IUPAC Name3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol
SMILESOC(CC(Nc1ccc(Br)cc1)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H19Br2NO/c22-17-8-6-15(7-9-17)20(24-19-12-10-18(23)11-13-19)14-21(25)16-4-2-1-3-5-16/h1-13,20-21,24-25H,14H2
InChIKeyLCKBXMUXDKLXQK-UHFFFAOYSA-N
XLogP6.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.20
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol?
The IUPAC name of 3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol (CID 132593927) is 3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol.
What is the SMILES notation for 3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol?
The canonical SMILES for 3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol is OC(CC(Nc1ccc(Br)cc1)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol?
The InChIKey is LCKBXMUXDKLXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2NO/c22-17-8-6-15(7-9-17)20(24-19-12-10-18(23)11-13-19)14-21(25)16-4-2-1-3-5-16/h1-13,20-21,24-25H,14H2.
What are the key properties of 3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol?
3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol has a molecular weight of 461.20 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol is sourced from PubChem (CID 132593927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).