[1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid

C9H15N4O3P — CID 67331287

IUPAC[1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid
SMILESNC(N)=Nc1ccc(CC(N)P(=O)(O)O)cc1
InChIInChI=1S/C9H15N4O3P/c10-8(17(14,15)16)5-6-1-3-7(4-2-6)13-9(11)12/h1-4,8H,5,10H2,(H4,11,12,13)(H2,14,15,16)
InChIKeyJYQFCCAAGCXLIQ-UHFFFAOYSA-N
MW258.22 g/mol
LogP-0.40
Rot. Bonds4

About [1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid

[1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid (PubChem CID 67331287) has the molecular formula C9H15N4O3P and a molecular weight of 258.22 g/mol. Its IUPAC name is [1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid
PubChem CID67331287
Molecular FormulaC9H15N4O3P
Molecular Weight258.22 g/mol
Exact Mass258.09
IUPAC Name[1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid
SMILESNC(N)=Nc1ccc(CC(N)P(=O)(O)O)cc1
InChIInChI=1S/C9H15N4O3P/c10-8(17(14,15)16)5-6-1-3-7(4-2-6)13-9(11)12/h1-4,8H,5,10H2,(H4,11,12,13)(H2,14,15,16)
InChIKeyJYQFCCAAGCXLIQ-UHFFFAOYSA-N
XLogP-0.40
TPSA147.95 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 5-0.40
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 [1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid?
The IUPAC name of [1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid (CID 67331287) is [1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid.
What is the SMILES notation for [1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid?
The canonical SMILES for [1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid is NC(N)=Nc1ccc(CC(N)P(=O)(O)O)cc1.
What is the InChIKey of [1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid?
The InChIKey is JYQFCCAAGCXLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N4O3P/c10-8(17(14,15)16)5-6-1-3-7(4-2-6)13-9(11)12/h1-4,8H,5,10H2,(H4,11,12,13)(H2,14,15,16).
What are the key properties of [1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid?
[1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid has a molecular weight of 258.22 g/mol, XLogP of -0.40, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[4-(diaminomethylideneamino)phenyl]ethyl]phosphonic acid is sourced from PubChem (CID 67331287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).