[N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate

C8H12NO6P — CID 87224386

IUPAC[N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate
SMILESCC(O)(O)N(OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C8H12NO6P/c1-8(10,11)9(15-16(12,13)14)7-5-3-2-4-6-7/h2-6,10-11H,1H3,(H2,12,13,14)
InChIKeyKAJIKNMXSOKYBC-UHFFFAOYSA-N
MW249.16 g/mol
LogP0.18
Rot. Bonds4

About [N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate

[N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate (PubChem CID 87224386) has the molecular formula C8H12NO6P and a molecular weight of 249.16 g/mol. Its IUPAC name is [N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate.

Molecular Properties

Compound Name[N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate
PubChem CID87224386
Molecular FormulaC8H12NO6P
Molecular Weight249.16 g/mol
Exact Mass249.04
IUPAC Name[N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate
SMILESCC(O)(O)N(OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C8H12NO6P/c1-8(10,11)9(15-16(12,13)14)7-5-3-2-4-6-7/h2-6,10-11H,1H3,(H2,12,13,14)
InChIKeyKAJIKNMXSOKYBC-UHFFFAOYSA-N
XLogP0.18
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diphenylhydroxylamine;phosphoric acid
CID 175346911
(N-tert-butylanilino) formate
CID 174871927
benzyl (2S)-2-(N-phosphonooxyanilino)propanoate
CID 174867908
phenyl (N-phenylanilino) hydrogen phosphate
CID 140553969
N,N-diphenyl-trimethylsilyloxyphosphonamidic acid
CID 70470849
2,2-dimethylpropoxy(phenyl)phosphinic acid
CID 54533084
(2R)-2-hydroxy-2-(N-hydroxyanilino)propanoic acid
CID 54323514
[2-(N-phenylanilino)phenyl] dihydrogen phosphate
CID 151980927
(N-carbamoylanilino)oxy-ethylphosphinic acid
CID 90007837
chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid
CID 87156037
benzoic acid;N-methyl-N-phenylaniline
CID 158055475
phosphono (2S)-2-(N-methoxyanilino)propanoate
CID 57269453

Frequently Asked Questions

What is the IUPAC name of [N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate?
The IUPAC name of [N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate (CID 87224386) is [N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate.
What is the SMILES notation for [N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate?
The canonical SMILES for [N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate is CC(O)(O)N(OP(=O)(O)O)c1ccccc1.
What is the InChIKey of [N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate?
The InChIKey is KAJIKNMXSOKYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO6P/c1-8(10,11)9(15-16(12,13)14)7-5-3-2-4-6-7/h2-6,10-11H,1H3,(H2,12,13,14).
What are the key properties of [N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate?
[N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate has a molecular weight of 249.16 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(1,1-dihydroxyethyl)anilino] dihydrogen phosphate is sourced from PubChem (CID 87224386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).