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

C10H17N2O4P — CID 127051959

IUPAC[1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid
SMILESCOc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIInChI=1S/C10H17N2O4P/c1-16-9-4-2-8(3-5-9)6-12-7-10(11)17(13,14)15/h2-5,10,12H,6-7,11H2,1H3,(H2,13,14,15)
InChIKeyVWNDRFCIOOHIKL-UHFFFAOYSA-N
MW260.23 g/mol
LogP0.25
Rot. Bonds6

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

[1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid (PubChem CID 127051959) has the molecular formula C10H17N2O4P and a molecular weight of 260.23 g/mol. Its IUPAC name is [1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid
PubChem CID127051959
Molecular FormulaC10H17N2O4P
Molecular Weight260.23 g/mol
Exact Mass260.09
IUPAC Name[1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid
SMILESCOc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIInChI=1S/C10H17N2O4P/c1-16-9-4-2-8(3-5-9)6-12-7-10(11)17(13,14)15/h2-5,10,12H,6-7,11H2,1H3,(H2,13,14,15)
InChIKeyVWNDRFCIOOHIKL-UHFFFAOYSA-N
XLogP0.25
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid?
The IUPAC name of [1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid (CID 127051959) is [1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid.
What is the SMILES notation for [1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid?
The canonical SMILES for [1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid is COc1ccc(CNCC(N)P(=O)(O)O)cc1.
What is the InChIKey of [1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid?
The InChIKey is VWNDRFCIOOHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O4P/c1-16-9-4-2-8(3-5-9)6-12-7-10(11)17(13,14)15/h2-5,10,12H,6-7,11H2,1H3,(H2,13,14,15).
What are the key properties of [1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid?
[1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid has a molecular weight of 260.23 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[(4-methoxyphenyl)methylamino]ethyl]phosphonic acid is sourced from PubChem (CID 127051959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).