[2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid

C15H19N2O4P — CID 141059148

IUPAC[2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
SMILESCc1cc(C(CP(=O)(O)O)Nc2cccnc2)cc(C)c1O
InChIInChI=1S/C15H19N2O4P/c1-10-6-12(7-11(2)15(10)18)14(9-22(19,20)21)17-13-4-3-5-16-8-13/h3-8,14,17-18H,9H2,1-2H3,(H2,19,20,21)
InChIKeyLNAIRJBVOREGHK-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.73
Rot. Bonds5

About [2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid

[2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid (PubChem CID 141059148) has the molecular formula C15H19N2O4P and a molecular weight of 322.30 g/mol. Its IUPAC name is [2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
PubChem CID141059148
Molecular FormulaC15H19N2O4P
Molecular Weight322.30 g/mol
Exact Mass322.11
IUPAC Name[2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
SMILESCc1cc(C(CP(=O)(O)O)Nc2cccnc2)cc(C)c1O
InChIInChI=1S/C15H19N2O4P/c1-10-6-12(7-11(2)15(10)18)14(9-22(19,20)21)17-13-4-3-5-16-8-13/h3-8,14,17-18H,9H2,1-2H3,(H2,19,20,21)
InChIKeyLNAIRJBVOREGHK-UHFFFAOYSA-N
XLogP2.73
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol
CID 10158246
[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-[2-diethoxyphosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethoxyphenyl]methanol
CID 10180695
N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine
CID 10114973
4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
CID 87871953
4-[2-hydroxy-1-(3-methylanilino)ethyl]-2,6-dimethylphenol
CID 61050381
4-[1-di(propan-2-yl)phosphoryl-2-pyridin-3-ylethyl]-2-methoxy-6-methylphenol
CID 10237295
4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol
CID 87871788
N-[1-(2,6-dimethyl-4-pyridinyl)-2-pyridin-3-ylethyl]propan-1-amine
CID 107504138
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 [2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
The IUPAC name of [2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid (CID 141059148) is [2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid.
What is the SMILES notation for [2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
The canonical SMILES for [2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid is Cc1cc(C(CP(=O)(O)O)Nc2cccnc2)cc(C)c1O.
What is the InChIKey of [2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
The InChIKey is LNAIRJBVOREGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O4P/c1-10-6-12(7-11(2)15(10)18)14(9-22(19,20)21)17-13-4-3-5-16-8-13/h3-8,14,17-18H,9H2,1-2H3,(H2,19,20,21).
What are the key properties of [2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
[2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid has a molecular weight of 322.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid is sourced from PubChem (CID 141059148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).