2-amino-2-phenylacetate;tetrabutylazanium

C24H44N2O2 — CID 141256319

IUPAC2-amino-2-phenylacetate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(C(=O)[O-])c1ccccc1
InChIInChI=1S/C16H36N.C8H9NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(8(10)11)6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5,7H,9H2,(H,10,11)/q+1;/p-1
InChIKeyXYFFKTGQPMRIHI-UHFFFAOYSA-M
MW392.63 g/mol
LogP4.44
Rot. Bonds14

About 2-amino-2-phenylacetate;tetrabutylazanium

2-amino-2-phenylacetate;tetrabutylazanium (PubChem CID 141256319) has the molecular formula C24H44N2O2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 2-amino-2-phenylacetate;tetrabutylazanium.

Molecular Properties

Compound Name2-amino-2-phenylacetate;tetrabutylazanium
PubChem CID141256319
Molecular FormulaC24H44N2O2
Molecular Weight392.63 g/mol
Exact Mass392.34
IUPAC Name2-amino-2-phenylacetate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(C(=O)[O-])c1ccccc1
InChIInChI=1S/C16H36N.C8H9NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(8(10)11)6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5,7H,9H2,(H,10,11)/q+1;/p-1
InChIKeyXYFFKTGQPMRIHI-UHFFFAOYSA-M
XLogP4.44
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium
CID 172680279
1-amino-1-phenylheptan-2-one
CID 116551276
acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate
CID 175553455
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
3-phenylpropanoate;tetrabutylazanium
CID 164672874
(2S)-2-amino-N-octan-2-yl-2-phenylacetamide
CID 104897331
(2S)-2-amino-3-hydroxypropanoate;tetrabutylazanium
CID 129151381
2-phenyloctadecanoate
CID 22742145
bis(tetrabutylazanium);carbonate
CID 14746847
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
2-sulfanylbenzoic acid;tetrabutylazanium
CID 174440001

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-phenylacetate;tetrabutylazanium?
The IUPAC name of 2-amino-2-phenylacetate;tetrabutylazanium (CID 141256319) is 2-amino-2-phenylacetate;tetrabutylazanium.
What is the SMILES notation for 2-amino-2-phenylacetate;tetrabutylazanium?
The canonical SMILES for 2-amino-2-phenylacetate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.NC(C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-amino-2-phenylacetate;tetrabutylazanium?
The InChIKey is XYFFKTGQPMRIHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C8H9NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(8(10)11)6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5,7H,9H2,(H,10,11)/q+1;/p-1.
What are the key properties of 2-amino-2-phenylacetate;tetrabutylazanium?
2-amino-2-phenylacetate;tetrabutylazanium has a molecular weight of 392.63 g/mol, XLogP of 4.44, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-phenylacetate;tetrabutylazanium is sourced from PubChem (CID 141256319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).