[1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid

C9H16N3O3P — CID 127051304

IUPAC[1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid
SMILESNc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIInChI=1S/C9H16N3O3P/c10-8-3-1-7(2-4-8)5-12-6-9(11)16(13,14)15/h1-4,9,12H,5-6,10-11H2,(H2,13,14,15)
InChIKeyZMOXZXZELGWRBL-UHFFFAOYSA-N
MW245.22 g/mol
LogP-0.18
Rot. Bonds5

About [1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid

[1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid (PubChem CID 127051304) has the molecular formula C9H16N3O3P and a molecular weight of 245.22 g/mol. Its IUPAC name is [1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid
PubChem CID127051304
Molecular FormulaC9H16N3O3P
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name[1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid
SMILESNc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIInChI=1S/C9H16N3O3P/c10-8-3-1-7(2-4-8)5-12-6-9(11)16(13,14)15/h1-4,9,12H,5-6,10-11H2,(H2,13,14,15)
InChIKeyZMOXZXZELGWRBL-UHFFFAOYSA-N
XLogP-0.18
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-aminophenyl)methylamino]ethyl]phosphonic acid?
The IUPAC name of [1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid (CID 127051304) is [1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid.
What is the SMILES notation for [1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid?
The canonical SMILES for [1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid is Nc1ccc(CNCC(N)P(=O)(O)O)cc1.
What is the InChIKey of [1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid?
The InChIKey is ZMOXZXZELGWRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3O3P/c10-8-3-1-7(2-4-8)5-12-6-9(11)16(13,14)15/h1-4,9,12H,5-6,10-11H2,(H2,13,14,15).
What are the key properties of [1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid?
[1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid has a molecular weight of 245.22 g/mol, XLogP of -0.18, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[(4-aminophenyl)methylamino]ethyl]phosphonic acid is sourced from PubChem (CID 127051304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).