N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine

C29H46NO3P — CID 69038885

IUPACN-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)P(=O)(Oc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C29H46NO3P/c1-4-6-8-10-12-17-25-30(26-18-13-11-9-7-5-2)34(31,29-19-15-14-16-20-29)33-28-23-21-27(32-3)22-24-28/h14-16,19-24H,4-13,17-18,25-26H2,1-3H3
InChIKeyGIGWFFJRMWYIBY-UHFFFAOYSA-N
MW487.67 g/mol
LogP8.62
Rot. Bonds19

About N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine

N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine (PubChem CID 69038885) has the molecular formula C29H46NO3P and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine
PubChem CID69038885
Molecular FormulaC29H46NO3P
Molecular Weight487.67 g/mol
Exact Mass487.32
IUPAC NameN-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)P(=O)(Oc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C29H46NO3P/c1-4-6-8-10-12-17-25-30(26-18-13-11-9-7-5-2)34(31,29-19-15-14-16-20-29)33-28-23-21-27(32-3)22-24-28/h14-16,19-24H,4-13,17-18,25-26H2,1-3H3
InChIKeyGIGWFFJRMWYIBY-UHFFFAOYSA-N
XLogP8.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine?
The IUPAC name of N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine (CID 69038885) is N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine.
What is the SMILES notation for N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine?
The canonical SMILES for N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine is CCCCCCCCN(CCCCCCCC)P(=O)(Oc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine?
The InChIKey is GIGWFFJRMWYIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46NO3P/c1-4-6-8-10-12-17-25-30(26-18-13-11-9-7-5-2)34(31,29-19-15-14-16-20-29)33-28-23-21-27(32-3)22-24-28/h14-16,19-24H,4-13,17-18,25-26H2,1-3H3.
What are the key properties of N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine?
N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine has a molecular weight of 487.67 g/mol, XLogP of 8.62, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenoxy)-phenylphosphoryl]-N-octyloctan-1-amine is sourced from PubChem (CID 69038885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).