(2-amino-1,2-diphenylethyl) butaneperoxoate

C18H21NO3 — CID 140985568

IUPAC(2-amino-1,2-diphenylethyl) butaneperoxoate
SMILESCCCC(=O)OOC(c1ccccc1)C(N)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-2-9-16(20)21-22-18(15-12-7-4-8-13-15)17(19)14-10-5-3-6-11-14/h3-8,10-13,17-18H,2,9,19H2,1H3
InChIKeyFJRYTHYIGKQOPI-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.70
Rot. Bonds7

About (2-amino-1,2-diphenylethyl) butaneperoxoate

(2-amino-1,2-diphenylethyl) butaneperoxoate (PubChem CID 140985568) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2-amino-1,2-diphenylethyl) butaneperoxoate.

Molecular Properties

Compound Name(2-amino-1,2-diphenylethyl) butaneperoxoate
PubChem CID140985568
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2-amino-1,2-diphenylethyl) butaneperoxoate
SMILESCCCC(=O)OOC(c1ccccc1)C(N)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-2-9-16(20)21-22-18(15-12-7-4-8-13-15)17(19)14-10-5-3-6-11-14/h3-8,10-13,17-18H,2,9,19H2,1H3
InChIKeyFJRYTHYIGKQOPI-UHFFFAOYSA-N
XLogP3.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-phenylpropyl butaneperoxoate
CID 174751754
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
methane;1-phenylethyl butanoate
CID 175131064
[(1S,2S)-2-amino-1,2-diphenylethyl] methanesulfonate
CID 101113765
ethyl (2S,3R)-2,3-diethoxy-3-phenylpropanoate
CID 91748652
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
methylsulfonyl (3R)-3-amino-3-phenylpropanoate
CID 87900955
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
CID 3738420
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
CID 3746412
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
ethyl 2-amino-2-phenylacetate chloride
CID 3083657

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,2-diphenylethyl) butaneperoxoate?
The IUPAC name of (2-amino-1,2-diphenylethyl) butaneperoxoate (CID 140985568) is (2-amino-1,2-diphenylethyl) butaneperoxoate.
What is the SMILES notation for (2-amino-1,2-diphenylethyl) butaneperoxoate?
The canonical SMILES for (2-amino-1,2-diphenylethyl) butaneperoxoate is CCCC(=O)OOC(c1ccccc1)C(N)c1ccccc1.
What is the InChIKey of (2-amino-1,2-diphenylethyl) butaneperoxoate?
The InChIKey is FJRYTHYIGKQOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-9-16(20)21-22-18(15-12-7-4-8-13-15)17(19)14-10-5-3-6-11-14/h3-8,10-13,17-18H,2,9,19H2,1H3.
What are the key properties of (2-amino-1,2-diphenylethyl) butaneperoxoate?
(2-amino-1,2-diphenylethyl) butaneperoxoate has a molecular weight of 299.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,2-diphenylethyl) butaneperoxoate is sourced from PubChem (CID 140985568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).