[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid

C18H24NO6P — CID 68534294

IUPAC[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCOCOc1ccc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)cc1N
InChIInChI=1S/C18H24NO6P/c1-12-6-15(25-11-26(20,21)22)7-13(2)16(12)8-14-4-5-18(17(19)9-14)24-10-23-3/h4-7,9H,8,10-11,19H2,1-3H3,(H2,20,21,22)
InChIKeyLLFQUVOZDMDMKX-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.97
Rot. Bonds8

About [4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid

[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 68534294) has the molecular formula C18H24NO6P and a molecular weight of 381.37 g/mol. Its IUPAC name is [4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID68534294
Molecular FormulaC18H24NO6P
Molecular Weight381.37 g/mol
Exact Mass381.13
IUPAC Name[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCOCOc1ccc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)cc1N
InChIInChI=1S/C18H24NO6P/c1-12-6-15(25-11-26(20,21)22)7-13(2)16(12)8-14-4-5-18(17(19)9-14)24-10-23-3/h4-7,9H,8,10-11,19H2,1-3H3,(H2,20,21,22)
InChIKeyLLFQUVOZDMDMKX-UHFFFAOYSA-N
XLogP2.97
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642993
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
CID 162316368
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 15942271
3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642918
[2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 87487379
5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene
CID 91128599
[4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340260
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline
CID 91146658
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 68534294) is [4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid is COCOc1ccc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)cc1N.
What is the InChIKey of [4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is LLFQUVOZDMDMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24NO6P/c1-12-6-15(25-11-26(20,21)22)7-13(2)16(12)8-14-4-5-18(17(19)9-14)24-10-23-3/h4-7,9H,8,10-11,19H2,1-3H3,(H2,20,21,22).
What are the key properties of [4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 381.37 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 68534294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).