4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid

C12H20NO4P — CID 177244410

IUPAC4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid
SMILESNCCc1ccccc1OCCCCP(=O)(O)O
InChIInChI=1S/C12H20NO4P/c13-8-7-11-5-1-2-6-12(11)17-9-3-4-10-18(14,15)16/h1-2,5-6H,3-4,7-10,13H2,(H2,14,15,16)
InChIKeyGRDTVBZLRBMMGJ-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.52
Rot. Bonds8

About 4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid

4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid (PubChem CID 177244410) has the molecular formula C12H20NO4P and a molecular weight of 273.27 g/mol. Its IUPAC name is 4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid.

Molecular Properties

Compound Name4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid
PubChem CID177244410
Molecular FormulaC12H20NO4P
Molecular Weight273.27 g/mol
Exact Mass273.11
IUPAC Name4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid
SMILESNCCc1ccccc1OCCCCP(=O)(O)O
InChIInChI=1S/C12H20NO4P/c13-8-7-11-5-1-2-6-12(11)17-9-3-4-10-18(14,15)16/h1-2,5-6H,3-4,7-10,13H2,(H2,14,15,16)
InChIKeyGRDTVBZLRBMMGJ-UHFFFAOYSA-N
XLogP1.52
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxyphenyl)ethanamine;hydrochloride
CID 3045706
3-[2-(2-aminoethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 22683982
2-[2-(3-aminopropoxy)phenyl]ethanol
CID 107712249
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 104565556
3-[2-(2-aminoethyl)anilino]propylphosphonic acid
CID 177244552
2-[2-[2-(2-methylphenoxy)ethoxy]phenyl]ethanamine
CID 22680049
2-[2-(2-butoxyethoxy)phenyl]ethanamine
CID 54956247
2-[2-(4-methoxybutoxy)phenyl]ethanol
CID 107258154
2-[2-(2-aminoethyl)phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 61489497
2-[2-(2-aminoethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492340
2-[2-[(E)-3-chloroprop-2-enoxy]phenyl]ethanamine
CID 60905172
10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid
CID 139934497

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid?
The IUPAC name of 4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid (CID 177244410) is 4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid.
What is the SMILES notation for 4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid?
The canonical SMILES for 4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid is NCCc1ccccc1OCCCCP(=O)(O)O.
What is the InChIKey of 4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid?
The InChIKey is GRDTVBZLRBMMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO4P/c13-8-7-11-5-1-2-6-12(11)17-9-3-4-10-18(14,15)16/h1-2,5-6H,3-4,7-10,13H2,(H2,14,15,16).
What are the key properties of 4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid?
4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid has a molecular weight of 273.27 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid is sourced from PubChem (CID 177244410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).