N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline

C20H19BrNO3P — CID 2067688

IUPACN-bis(4-methylphenoxy)phosphoryl-4-bromoaniline
SMILESCc1ccc(OP(=O)(Nc2ccc(Br)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C20H19BrNO3P/c1-15-3-11-19(12-4-15)24-26(23,22-18-9-7-17(21)8-10-18)25-20-13-5-16(2)6-14-20/h3-14H,1-2H3,(H,22,23)
InChIKeyOBVHUTFJEZTOSA-UHFFFAOYSA-N
MW432.25 g/mol
LogP6.74
Rot. Bonds6

About N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline

N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline (PubChem CID 2067688) has the molecular formula C20H19BrNO3P and a molecular weight of 432.25 g/mol. Its IUPAC name is N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline.

Molecular Properties

Compound NameN-bis(4-methylphenoxy)phosphoryl-4-bromoaniline
PubChem CID2067688
Molecular FormulaC20H19BrNO3P
Molecular Weight432.25 g/mol
Exact Mass431.03
IUPAC NameN-bis(4-methylphenoxy)phosphoryl-4-bromoaniline
SMILESCc1ccc(OP(=O)(Nc2ccc(Br)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C20H19BrNO3P/c1-15-3-11-19(12-4-15)24-26(23,22-18-9-7-17(21)8-10-18)25-20-13-5-16(2)6-14-20/h3-14H,1-2H3,(H,22,23)
InChIKeyOBVHUTFJEZTOSA-UHFFFAOYSA-N
XLogP6.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.25
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-bis(4-methylphenoxy)phosphoryl-2,4,6-trimethylaniline
CID 19630519
4-bromo-N-[methyl(phenoxy)phosphoryl]aniline
CID 11864281
N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline
CID 11862866
N-[(4-chlorophenoxy)-methylphosphoryl]-4-methylaniline
CID 11860048
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline
CID 2305279
benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 147334956
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
1-bromo-4-methylbenzene;trihydrofluoride
CID 172815118
(4-bromophenyl) bis(3-methylphenyl) phosphate
CID 6426555

Frequently Asked Questions

What is the IUPAC name of N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline?
The IUPAC name of N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline (CID 2067688) is N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline.
What is the SMILES notation for N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline?
The canonical SMILES for N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline is Cc1ccc(OP(=O)(Nc2ccc(Br)cc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline?
The InChIKey is OBVHUTFJEZTOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrNO3P/c1-15-3-11-19(12-4-15)24-26(23,22-18-9-7-17(21)8-10-18)25-20-13-5-16(2)6-14-20/h3-14H,1-2H3,(H,22,23).
What are the key properties of N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline?
N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline has a molecular weight of 432.25 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline is sourced from PubChem (CID 2067688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).