4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline

C26H23BrNOP — CID 141410491

IUPAC4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline
SMILESO=P(CC(Nc1ccc(Br)cc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23BrNOP/c27-22-16-18-23(19-17-22)28-26(21-10-4-1-5-11-21)20-30(29,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,26,28H,20H2
InChIKeyAQLNCBVDSVWMCA-UHFFFAOYSA-N
MW476.35 g/mol
LogP6.62
Rot. Bonds7

About 4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline

4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline (PubChem CID 141410491) has the molecular formula C26H23BrNOP and a molecular weight of 476.35 g/mol. Its IUPAC name is 4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline
PubChem CID141410491
Molecular FormulaC26H23BrNOP
Molecular Weight476.35 g/mol
Exact Mass475.07
IUPAC Name4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline
SMILESO=P(CC(Nc1ccc(Br)cc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23BrNOP/c27-22-16-18-23(19-17-22)28-26(21-10-4-1-5-11-21)20-30(29,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,26,28H,20H2
InChIKeyAQLNCBVDSVWMCA-UHFFFAOYSA-N
XLogP6.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.35
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline
CID 141410504
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
4-bromo-N-(1-phenylpentyl)aniline
CID 43762744
3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol
CID 132593927
N-(2-diphenylphosphoryl-1-phenylethyl)benzenesulfonamide
CID 11091802
3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide
CID 77026727
1-(4-bromophenyl)-3-(4-iodoanilino)-3-phenylpropan-1-one
CID 132593966
[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
CID 141410498
3-(4-bromoanilino)-3-(4-chlorophenyl)-1-phenylpropan-1-ol
CID 132593923
N-(4-bromophenyl)-N'-methyl-N'-(4-methylphenyl)-1-phenylethane-1,2-diamine
CID 132537250
(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
CID 2222867
3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 17384303

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline?
The IUPAC name of 4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline (CID 141410491) is 4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline.
What is the SMILES notation for 4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline?
The canonical SMILES for 4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline is O=P(CC(Nc1ccc(Br)cc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline?
The InChIKey is AQLNCBVDSVWMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrNOP/c27-22-16-18-23(19-17-22)28-26(21-10-4-1-5-11-21)20-30(29,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,26,28H,20H2.
What are the key properties of 4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline?
4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline has a molecular weight of 476.35 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline is sourced from PubChem (CID 141410491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).