N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine

C21H22NO3P — CID 2067460

IUPACN-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine
SMILESCc1ccc(OP(=O)(NCc2ccccc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22NO3P/c1-17-8-12-20(13-9-17)24-26(23,22-16-19-6-4-3-5-7-19)25-21-14-10-18(2)11-15-21/h3-15H,16H2,1-2H3,(H,22,23)
InChIKeyPLLYGIBAVIZRLW-UHFFFAOYSA-N
MW367.39 g/mol
LogP5.66
Rot. Bonds7

About N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine

N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine (PubChem CID 2067460) has the molecular formula C21H22NO3P and a molecular weight of 367.39 g/mol. Its IUPAC name is N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine.

Molecular Properties

Compound NameN-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine
PubChem CID2067460
Molecular FormulaC21H22NO3P
Molecular Weight367.39 g/mol
Exact Mass367.13
IUPAC NameN-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine
SMILESCc1ccc(OP(=O)(NCc2ccccc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22NO3P/c1-17-8-12-20(13-9-17)24-26(23,22-16-19-6-4-3-5-7-19)25-21-14-10-18(2)11-15-21/h3-15H,16H2,1-2H3,(H,22,23)
InChIKeyPLLYGIBAVIZRLW-UHFFFAOYSA-N
XLogP5.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine?
The IUPAC name of N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine (CID 2067460) is N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine.
What is the SMILES notation for N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine?
The canonical SMILES for N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine is Cc1ccc(OP(=O)(NCc2ccccc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine?
The InChIKey is PLLYGIBAVIZRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO3P/c1-17-8-12-20(13-9-17)24-26(23,22-16-19-6-4-3-5-7-19)25-21-14-10-18(2)11-15-21/h3-15H,16H2,1-2H3,(H,22,23).
What are the key properties of N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine?
N-bis(4-methylphenoxy)phosphoryl-1-phenylmethanamine has a molecular weight of 367.39 g/mol, XLogP of 5.66, 7 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-1-phenylmethanamine is sourced from PubChem (CID 2067460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).