2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate

C23H34N2O9 — CID 90855323

IUPAC2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(N)C(OC(C)=O)C1OC(C)=O.Cc1ccc(CCN)cc1
InChIInChI=1S/C14H21NO9.C9H13N/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19;1-8-2-4-9(5-3-8)6-7-10/h10-14H,5,15H2,1-4H3;2-5H,6-7,10H2,1H3
InChIKeyYWIYTSRSRUGCJX-UHFFFAOYSA-N
MW482.53 g/mol
LogP0.52
Rot. Bonds7

About 2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate

2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate (PubChem CID 90855323) has the molecular formula C23H34N2O9 and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate.

Molecular Properties

Compound Name2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate
PubChem CID90855323
Molecular FormulaC23H34N2O9
Molecular Weight482.53 g/mol
Exact Mass482.23
IUPAC Name2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(N)C(OC(C)=O)C1OC(C)=O.Cc1ccc(CCN)cc1
InChIInChI=1S/C14H21NO9.C9H13N/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19;1-8-2-4-9(5-3-8)6-7-10/h10-14H,5,15H2,1-4H3;2-5H,6-7,10H2,1H3
InChIKeyYWIYTSRSRUGCJX-UHFFFAOYSA-N
XLogP0.52
TPSA166.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate
CID 102073006
[(2S,3S,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134837587
[3,4,6-Triacetyloxy-5-(benzylsulfonylamino)oxan-2-yl]methyl acetate
CID 255926
[5-Acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate
CID 3276186
(1S)-1-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]-2-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyethanamine
CID 68219323
(1S)-1-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]-2-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyethanamine
CID 68219350
1-[(2R,3R,4S,5S)-5-amino-3,4,6-tributoxyoxan-2-yl]-2-phenylethanol
CID 89996356
1-[(2R,3S,4R,5R)-5-amino-3,4,6-tributoxyoxan-2-yl]-2-phenylethanol
CID 89996377
(1R,2S,3R,4R,5R)-2-butoxy-3-[(2R)-1-[[(2R)-1-phenylpropan-2-yl]amino]propan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
CID 89996379
[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 6-phenylhexanoate
CID 118216227
(3,4-Diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate
CID 123730194
[5-Amino-4-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl] 6-phenylhexanoate
CID 123833194

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate?
The IUPAC name of 2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate (CID 90855323) is 2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate.
What is the SMILES notation for 2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate?
The canonical SMILES for 2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(N)C(OC(C)=O)C1OC(C)=O.Cc1ccc(CCN)cc1.
What is the InChIKey of 2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate?
The InChIKey is YWIYTSRSRUGCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO9.C9H13N/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19;1-8-2-4-9(5-3-8)6-7-10/h10-14H,5,15H2,1-4H3;2-5H,6-7,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate?
2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate has a molecular weight of 482.53 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)ethanamine;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate is sourced from PubChem (CID 90855323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).