[1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane

C20H29N2O5P — CID 143340102

IUPAC[1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane
SMILESCC.CCc1cc(Oc2c(C)cc(CC(N)P(=O)(O)O)cc2C)ccc1N=O
InChIInChI=1S/C18H23N2O5P.C2H6/c1-4-14-10-15(5-6-16(14)20-21)25-18-11(2)7-13(8-12(18)3)9-17(19)26(22,23)24;1-2/h5-8,10,17H,4,9,19H2,1-3H3,(H2,22,23,24);1-2H3
InChIKeyIVOSAYXCFCPDMF-UHFFFAOYSA-N
MW408.44 g/mol
LogP5.09
Rot. Bonds7

About [1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane

[1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane (PubChem CID 143340102) has the molecular formula C20H29N2O5P and a molecular weight of 408.44 g/mol. Its IUPAC name is [1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane.

Molecular Properties

Compound Name[1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane
PubChem CID143340102
Molecular FormulaC20H29N2O5P
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name[1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane
SMILESCC.CCc1cc(Oc2c(C)cc(CC(N)P(=O)(O)O)cc2C)ccc1N=O
InChIInChI=1S/C18H23N2O5P.C2H6/c1-4-14-10-15(5-6-16(14)20-21)25-18-11(2)7-13(8-12(18)3)9-17(19)26(22,23)24;1-2/h5-8,10,17H,4,9,19H2,1-3H3,(H2,22,23,24);1-2H3
InChIKeyIVOSAYXCFCPDMF-UHFFFAOYSA-N
XLogP5.09
TPSA122.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane with MolForge

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Related Compounds

3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid
CID 143340252
2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
CID 123414444
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224
ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
CID 143340233
(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid
CID 89131439
4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol
CID 123979679
[3,5-dibromo-4-[3-[(4-fluorophenyl)methyl]-4-nitrosophenoxy]phenoxy]methyl-methylphosphinic acid
CID 143340058
2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
1-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-propan-2-ylurea
CID 123180543
ethane;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetamide
CID 144504805
sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane
CID 177339285

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane?
The IUPAC name of [1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane (CID 143340102) is [1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane.
What is the SMILES notation for [1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane?
The canonical SMILES for [1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane is CC.CCc1cc(Oc2c(C)cc(CC(N)P(=O)(O)O)cc2C)ccc1N=O.
What is the InChIKey of [1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane?
The InChIKey is IVOSAYXCFCPDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O5P.C2H6/c1-4-14-10-15(5-6-16(14)20-21)25-18-11(2)7-13(8-12(18)3)9-17(19)26(22,23)24;1-2/h5-8,10,17H,4,9,19H2,1-3H3,(H2,22,23,24);1-2H3.
What are the key properties of [1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane?
[1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane has a molecular weight of 408.44 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane is sourced from PubChem (CID 143340102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).