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

C26H23BrNOP — CID 141410504

IUPAC3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline
SMILESO=P(CC(Nc1cccc(Br)c1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23BrNOP/c27-22-13-10-14-23(19-22)28-26(21-11-4-1-5-12-21)20-30(29,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-19,26,28H,20H2
InChIKeyWMJSLKDKTWFZAU-UHFFFAOYSA-N
MW476.35 g/mol
LogP6.62
Rot. Bonds7

About 3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline

3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline (PubChem CID 141410504) has the molecular formula C26H23BrNOP and a molecular weight of 476.35 g/mol. Its IUPAC name is 3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline
PubChem CID141410504
Molecular FormulaC26H23BrNOP
Molecular Weight476.35 g/mol
Exact Mass475.07
IUPAC Name3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline
SMILESO=P(CC(Nc1cccc(Br)c1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23BrNOP/c27-22-13-10-14-23(19-22)28-26(21-11-4-1-5-12-21)20-30(29,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-19,26,28H,20H2
InChIKeyWMJSLKDKTWFZAU-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

4-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline
CID 141410491
3-bromo-N-(2-methoxy-1-phenylethyl)aniline
CID 103463420
(3R)-3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 92512541
3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 2975163
3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 17384404
3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994
N-(2-diphenylphosphoryl-1-phenylethyl)benzenesulfonamide
CID 11091802
1-bromo-3-(diphenylphosphorylmethyl)benzene
CID 172848194
2-(3-bromoanilino)-2-phenylacetonitrile
CID 54887440
3-bromo-N-[1-(4-fluorophenyl)propyl]aniline
CID 43098307
1-(3-bromophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111452513
N-(3-bromophenyl)-1-pyridin-3-ylethane-1,2-diamine
CID 65378943

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline?
The IUPAC name of 3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline (CID 141410504) is 3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline.
What is the SMILES notation for 3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline?
The canonical SMILES for 3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline is O=P(CC(Nc1cccc(Br)c1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline?
The InChIKey is WMJSLKDKTWFZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrNOP/c27-22-13-10-14-23(19-22)28-26(21-11-4-1-5-12-21)20-30(29,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-19,26,28H,20H2.
What are the key properties of 3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline?
3-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 3-bromo-N-(2-diphenylphosphoryl-1-phenylethyl)aniline is sourced from PubChem (CID 141410504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).