[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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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).