[amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid

C8H13N4O3P — CID 71734417

IUPAC[amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid
SMILESNC(N)=Nc1ccc(C(N)P(=O)(O)O)cc1
InChIInChI=1S/C8H13N4O3P/c9-7(16(13,14)15)5-1-3-6(4-2-5)12-8(10)11/h1-4,7H,9H2,(H4,10,11,12)(H2,13,14,15)
InChIKeyBSLYPYFABFFNHY-UHFFFAOYSA-N
MW244.19 g/mol
LogP-0.27
Rot. Bonds3

About [amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid

[amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid (PubChem CID 71734417) has the molecular formula C8H13N4O3P and a molecular weight of 244.19 g/mol. Its IUPAC name is [amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid
PubChem CID71734417
Molecular FormulaC8H13N4O3P
Molecular Weight244.19 g/mol
Exact Mass244.07
IUPAC Name[amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid
SMILESNC(N)=Nc1ccc(C(N)P(=O)(O)O)cc1
InChIInChI=1S/C8H13N4O3P/c9-7(16(13,14)15)5-1-3-6(4-2-5)12-8(10)11/h1-4,7H,9H2,(H4,10,11,12)(H2,13,14,15)
InChIKeyBSLYPYFABFFNHY-UHFFFAOYSA-N
XLogP-0.27
TPSA147.95 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid?
The IUPAC name of [amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid (CID 71734417) is [amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid.
What is the SMILES notation for [amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid?
The canonical SMILES for [amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid is NC(N)=Nc1ccc(C(N)P(=O)(O)O)cc1.
What is the InChIKey of [amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid?
The InChIKey is BSLYPYFABFFNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N4O3P/c9-7(16(13,14)15)5-1-3-6(4-2-5)12-8(10)11/h1-4,7H,9H2,(H4,10,11,12)(H2,13,14,15).
What are the key properties of [amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid?
[amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid has a molecular weight of 244.19 g/mol, XLogP of -0.27, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-(diaminomethylideneamino)phenyl]methyl]phosphonic acid is sourced from PubChem (CID 71734417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).