N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline

C34H40NO4P — CID 4977384

IUPACN-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline
SMILESCCCCCCCCCOc1cccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C34H40NO4P/c1-2-3-4-5-6-7-17-27-37-33-26-18-19-29(28-33)34(35-30-20-11-8-12-21-30)40(36,38-31-22-13-9-14-23-31)39-32-24-15-10-16-25-32/h8-16,18-26,28,34-35H,2-7,17,27H2,1H3
InChIKeyINLCJEHFMNQOHU-UHFFFAOYSA-N
MW557.67 g/mol
LogP10.28
Rot. Bonds17

About N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline

N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline (PubChem CID 4977384) has the molecular formula C34H40NO4P and a molecular weight of 557.67 g/mol. Its IUPAC name is N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline
PubChem CID4977384
Molecular FormulaC34H40NO4P
Molecular Weight557.67 g/mol
Exact Mass557.27
IUPAC NameN-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline
SMILESCCCCCCCCCOc1cccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C34H40NO4P/c1-2-3-4-5-6-7-17-27-37-33-26-18-19-29(28-33)34(35-30-20-11-8-12-21-30)40(36,38-31-22-13-9-14-23-31)39-32-24-15-10-16-25-32/h8-16,18-26,28,34-35H,2-7,17,27H2,1H3
InChIKeyINLCJEHFMNQOHU-UHFFFAOYSA-N
XLogP10.28
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
3-octoxy-N-propan-2-ylaniline
CID 139718157
tris(3-tetradecoxyphenyl) phosphate
CID 139759715
1-(3-hexoxyphenyl)-N-methylpropan-1-amine
CID 114079145
N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline
CID 2305279
1,3-dihexadecoxybenzene
CID 12686834
1-(1-diphenoxyphosphoryl-2-methylideneoctyl)-3-methoxybenzene
CID 46867860
CID 69117034
CID 69117034
2-(3-pentoxyphenoxy)-N-phenylacetamide
CID 4733221
1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene
CID 67856737

Frequently Asked Questions

What is the IUPAC name of N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline?
The IUPAC name of N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline (CID 4977384) is N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline.
What is the SMILES notation for N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline?
The canonical SMILES for N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline is CCCCCCCCCOc1cccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1.
What is the InChIKey of N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline?
The InChIKey is INLCJEHFMNQOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40NO4P/c1-2-3-4-5-6-7-17-27-37-33-26-18-19-29(28-33)34(35-30-20-11-8-12-21-30)40(36,38-31-22-13-9-14-23-31)39-32-24-15-10-16-25-32/h8-16,18-26,28,34-35H,2-7,17,27H2,1H3.
What are the key properties of N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline?
N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline has a molecular weight of 557.67 g/mol, XLogP of 10.28, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline is sourced from PubChem (CID 4977384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).