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

C22H24NO3P — CID 3105326

IUPACN-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine
SMILESCc1ccc(OP(=O)(NC(C)c2ccccc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H24NO3P/c1-17-9-13-21(14-10-17)25-27(24,26-22-15-11-18(2)12-16-22)23-19(3)20-7-5-4-6-8-20/h4-16,19H,1-3H3,(H,23,24)
InChIKeyXBDROMORAWJJGJ-UHFFFAOYSA-N
MW381.41 g/mol
LogP6.22
Rot. Bonds7

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

N-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine (PubChem CID 3105326) has the molecular formula C22H24NO3P and a molecular weight of 381.41 g/mol. Its IUPAC name is N-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine.

Molecular Properties

Compound NameN-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine
PubChem CID3105326
Molecular FormulaC22H24NO3P
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC NameN-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine
SMILESCc1ccc(OP(=O)(NC(C)c2ccccc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H24NO3P/c1-17-9-13-21(14-10-17)25-27(24,26-22-15-11-18(2)12-16-22)23-19(3)20-7-5-4-6-8-20/h4-16,19H,1-3H3,(H,23,24)
InChIKeyXBDROMORAWJJGJ-UHFFFAOYSA-N
XLogP6.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 56.22
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-phenylethanamine?
The IUPAC name of N-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine (CID 3105326) is N-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine.
What is the SMILES notation for N-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine?
The canonical SMILES for N-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine is Cc1ccc(OP(=O)(NC(C)c2ccccc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of N-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine?
The InChIKey is XBDROMORAWJJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO3P/c1-17-9-13-21(14-10-17)25-27(24,26-22-15-11-18(2)12-16-22)23-19(3)20-7-5-4-6-8-20/h4-16,19H,1-3H3,(H,23,24).
What are the key properties of N-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine?
N-bis(4-methylphenoxy)phosphoryl-1-phenylethanamine has a molecular weight of 381.41 g/mol, XLogP of 6.22, 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-phenylethanamine is sourced from PubChem (CID 3105326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).