4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol

C25H27BrNO2P — CID 2779463

IUPAC4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol
SMILESO=P(c1ccccc1)(c1ccccc1)C(NC1CCCCC1)c1cc(Br)ccc1O
InChIInChI=1S/C25H27BrNO2P/c26-19-16-17-24(28)23(18-19)25(27-20-10-4-1-5-11-20)30(29,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-18,20,25,27-28H,1,4-5,10-11H2
InChIKeyZNQKSVVAZRNXSB-UHFFFAOYSA-N
MW484.37 g/mol
LogP6.09
Rot. Bonds6

About 4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol

4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol (PubChem CID 2779463) has the molecular formula C25H27BrNO2P and a molecular weight of 484.37 g/mol. Its IUPAC name is 4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol
PubChem CID2779463
Molecular FormulaC25H27BrNO2P
Molecular Weight484.37 g/mol
Exact Mass483.10
IUPAC Name4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol
SMILESO=P(c1ccccc1)(c1ccccc1)C(NC1CCCCC1)c1cc(Br)ccc1O
InChIInChI=1S/C25H27BrNO2P/c26-19-16-17-24(28)23(18-19)25(27-20-10-4-1-5-11-20)30(29,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-18,20,25,27-28H,1,4-5,10-11H2
InChIKeyZNQKSVVAZRNXSB-UHFFFAOYSA-N
XLogP6.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol?
The IUPAC name of 4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol (CID 2779463) is 4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol?
The canonical SMILES for 4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol is O=P(c1ccccc1)(c1ccccc1)C(NC1CCCCC1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol?
The InChIKey is ZNQKSVVAZRNXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrNO2P/c26-19-16-17-24(28)23(18-19)25(27-20-10-4-1-5-11-20)30(29,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-18,20,25,27-28H,1,4-5,10-11H2.
What are the key properties of 4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol?
4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol has a molecular weight of 484.37 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(cyclohexylamino)-diphenylphosphorylmethyl]phenol is sourced from PubChem (CID 2779463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).