4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol

C21H31N2O4P — CID 10158246

IUPAC4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol
SMILESCc1cc(C(CP(=O)(OC(C)C)OC(C)C)Nc2cccnc2)cc(C)c1O
InChIInChI=1S/C21H31N2O4P/c1-14(2)26-28(25,27-15(3)4)13-20(23-19-8-7-9-22-12-19)18-10-16(5)21(24)17(6)11-18/h7-12,14-15,20,23-24H,13H2,1-6H3
InChIKeyLCLXBQIQMSAEEL-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.60
Rot. Bonds9

About 4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol

4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol (PubChem CID 10158246) has the molecular formula C21H31N2O4P and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol
PubChem CID10158246
Molecular FormulaC21H31N2O4P
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol
SMILESCc1cc(C(CP(=O)(OC(C)C)OC(C)C)Nc2cccnc2)cc(C)c1O
InChIInChI=1S/C21H31N2O4P/c1-14(2)26-28(25,27-15(3)4)13-20(23-19-8-7-9-22-12-19)18-10-16(5)21(24)17(6)11-18/h7-12,14-15,20,23-24H,13H2,1-6H3
InChIKeyLCLXBQIQMSAEEL-UHFFFAOYSA-N
XLogP5.60
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
CID 141059148
N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine
CID 10114973
[4-[2-diethoxyphosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethoxyphenyl]methanol
CID 10180695
[2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
CID 141059145
[1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
CID 91364443
4-[1-di(propan-2-yl)phosphoryl-2-pyridin-3-ylethyl]-2-methoxy-6-methylphenol
CID 10237295
4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
CID 87871953
2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol
CID 54354072
4-[2-hydroxy-1-(3-methylanilino)ethyl]-2,6-dimethylphenol
CID 61050381
4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol
CID 87871788
2-(pyridin-3-ylamino)propan-1-ol
CID 166774410
2,6-dimethyl-4-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]phenol
CID 59073565

Frequently Asked Questions

What is the IUPAC name of 4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol?
The IUPAC name of 4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol (CID 10158246) is 4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol is Cc1cc(C(CP(=O)(OC(C)C)OC(C)C)Nc2cccnc2)cc(C)c1O.
What is the InChIKey of 4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol?
The InChIKey is LCLXBQIQMSAEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2O4P/c1-14(2)26-28(25,27-15(3)4)13-20(23-19-8-7-9-22-12-19)18-10-16(5)21(24)17(6)11-18/h7-12,14-15,20,23-24H,13H2,1-6H3.
What are the key properties of 4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol?
4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol has a molecular weight of 406.46 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol is sourced from PubChem (CID 10158246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).