2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium

C24H44N2O3 — CID 172680279

IUPAC2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(C(=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C16H36N.C8H9NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(8(11)12)5-1-3-6(10)4-2-5/h5-16H2,1-4H3;1-4,7,10H,9H2,(H,11,12)/q+1;/p-1
InChIKeyAHKIXVDPDJRSGY-UHFFFAOYSA-M
MW408.63 g/mol
LogP4.15
Rot. Bonds14

About 2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium

2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium (PubChem CID 172680279) has the molecular formula C24H44N2O3 and a molecular weight of 408.63 g/mol. Its IUPAC name is 2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium.

Molecular Properties

Compound Name2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium
PubChem CID172680279
Molecular FormulaC24H44N2O3
Molecular Weight408.63 g/mol
Exact Mass408.34
IUPAC Name2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(C(=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C16H36N.C8H9NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(8(11)12)5-1-3-6(10)4-2-5/h5-16H2,1-4H3;1-4,7,10H,9H2,(H,11,12)/q+1;/p-1
InChIKeyAHKIXVDPDJRSGY-UHFFFAOYSA-M
XLogP4.15
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium?
The IUPAC name of 2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium (CID 172680279) is 2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium.
What is the SMILES notation for 2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium?
The canonical SMILES for 2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.NC(C(=O)[O-])c1ccc(O)cc1.
What is the InChIKey of 2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium?
The InChIKey is AHKIXVDPDJRSGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C8H9NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(8(11)12)5-1-3-6(10)4-2-5/h5-16H2,1-4H3;1-4,7,10H,9H2,(H,11,12)/q+1;/p-1.
What are the key properties of 2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium?
2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium has a molecular weight of 408.63 g/mol, XLogP of 4.15, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium is sourced from PubChem (CID 172680279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).