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

C13H23N2O3P — CID 127050745

IUPAC[1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid
SMILESCC(C)(C)c1ccc(CNCC(N)P(=O)(O)O)cc1
InChIInChI=1S/C13H23N2O3P/c1-13(2,3)11-6-4-10(5-7-11)8-15-9-12(14)19(16,17)18/h4-7,12,15H,8-9,14H2,1-3H3,(H2,16,17,18)
InChIKeyQNKKKMQBKFURKO-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.54
Rot. Bonds5

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

[1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid (PubChem CID 127050745) has the molecular formula C13H23N2O3P and a molecular weight of 286.31 g/mol. Its IUPAC name is [1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid
PubChem CID127050745
Molecular FormulaC13H23N2O3P
Molecular Weight286.31 g/mol
Exact Mass286.14
IUPAC Name[1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid
SMILESCC(C)(C)c1ccc(CNCC(N)P(=O)(O)O)cc1
InChIInChI=1S/C13H23N2O3P/c1-13(2,3)11-6-4-10(5-7-11)8-15-9-12(14)19(16,17)18/h4-7,12,15H,8-9,14H2,1-3H3,(H2,16,17,18)
InChIKeyQNKKKMQBKFURKO-UHFFFAOYSA-N
XLogP1.54
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-tert-butylphenyl)methylamino]ethyl]phosphonic acid?
The IUPAC name of [1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid (CID 127050745) is [1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid.
What is the SMILES notation for [1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid?
The canonical SMILES for [1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid is CC(C)(C)c1ccc(CNCC(N)P(=O)(O)O)cc1.
What is the InChIKey of [1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid?
The InChIKey is QNKKKMQBKFURKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N2O3P/c1-13(2,3)11-6-4-10(5-7-11)8-15-9-12(14)19(16,17)18/h4-7,12,15H,8-9,14H2,1-3H3,(H2,16,17,18).
What are the key properties of [1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid?
[1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid has a molecular weight of 286.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[(4-tert-butylphenyl)methylamino]ethyl]phosphonic acid is sourced from PubChem (CID 127050745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).