[4-(aminomethyl)phenyl] phosphono hydrogen phosphate

C7H11NO7P2 — CID 174820126

IUPAC[4-(aminomethyl)phenyl] phosphono hydrogen phosphate
SMILESNCc1ccc(OP(=O)(O)OP(=O)(O)O)cc1
InChIInChI=1S/C7H11NO7P2/c8-5-6-1-3-7(4-2-6)14-17(12,13)15-16(9,10)11/h1-4H,5,8H2,(H,12,13)(H2,9,10,11)
InChIKeyGJRWIKNEDNRMOI-UHFFFAOYSA-N
MW283.11 g/mol
LogP0.73
Rot. Bonds5

About [4-(aminomethyl)phenyl] phosphono hydrogen phosphate

[4-(aminomethyl)phenyl] phosphono hydrogen phosphate (PubChem CID 174820126) has the molecular formula C7H11NO7P2 and a molecular weight of 283.11 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] phosphono hydrogen phosphate
PubChem CID174820126
Molecular FormulaC7H11NO7P2
Molecular Weight283.11 g/mol
Exact Mass283.00
IUPAC Name[4-(aminomethyl)phenyl] phosphono hydrogen phosphate
SMILESNCc1ccc(OP(=O)(O)OP(=O)(O)O)cc1
InChIInChI=1S/C7H11NO7P2/c8-5-6-1-3-7(4-2-6)14-17(12,13)15-16(9,10)11/h1-4H,5,8H2,(H,12,13)(H2,9,10,11)
InChIKeyGJRWIKNEDNRMOI-UHFFFAOYSA-N
XLogP0.73
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[hydroxy(phosphonooxy)phosphoryl]oxyphenyl] phosphono hydrogen phosphate
CID 87621528
[(4-aminophenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 151189482
[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87759641
methane;phenyl phosphono hydrogen phosphate
CID 88820079
[4-(aminomethyl)phenyl]methylphosphonic acid
CID 67458029
[4-(4-hydroxy-2,3,5,6-tetraphenylphenyl)phenyl] phosphono hydrogen phosphate
CID 87386590
(4-but-2-enylphenyl) dihydrogen phosphate
CID 154126287
[4-(aminomethyl)phenyl] hydrogen carbonate
CID 140909552
[(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87631179
[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
CID 21402062
(3,5-dimethylphenyl) (4-ethylphenyl) hydrogen phosphate
CID 174775816
N-[4-(aminomethyl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 16782278

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] phosphono hydrogen phosphate?
The IUPAC name of [4-(aminomethyl)phenyl] phosphono hydrogen phosphate (CID 174820126) is [4-(aminomethyl)phenyl] phosphono hydrogen phosphate.
What is the SMILES notation for [4-(aminomethyl)phenyl] phosphono hydrogen phosphate?
The canonical SMILES for [4-(aminomethyl)phenyl] phosphono hydrogen phosphate is NCc1ccc(OP(=O)(O)OP(=O)(O)O)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] phosphono hydrogen phosphate?
The InChIKey is GJRWIKNEDNRMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO7P2/c8-5-6-1-3-7(4-2-6)14-17(12,13)15-16(9,10)11/h1-4H,5,8H2,(H,12,13)(H2,9,10,11).
What are the key properties of [4-(aminomethyl)phenyl] phosphono hydrogen phosphate?
[4-(aminomethyl)phenyl] phosphono hydrogen phosphate has a molecular weight of 283.11 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl] phosphono hydrogen phosphate is sourced from PubChem (CID 174820126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).