1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol

C17H19NO4 — CID 21291609

IUPAC1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
SMILESOC(CNCCOc1cc2ccc1o2)COc1ccccc1
InChIInChI=1S/C17H19NO4/c19-13(12-21-14-4-2-1-3-5-14)11-18-8-9-20-17-10-15-6-7-16(17)22-15/h1-7,10,13,18-19H,8-9,11-12H2
InChIKeyYMJQDKJYEGDNCD-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.28
Rot. Bonds9

About 1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol

1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol (PubChem CID 21291609) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
PubChem CID21291609
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
SMILESOC(CNCCOc1cc2ccc1o2)COc1ccccc1
InChIInChI=1S/C17H19NO4/c19-13(12-21-14-4-2-1-3-5-14)11-18-8-9-20-17-10-15-6-7-16(17)22-15/h1-7,10,13,18-19H,8-9,11-12H2
InChIKeyYMJQDKJYEGDNCD-UHFFFAOYSA-N
XLogP2.28
TPSA63.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol
CID 57095627
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
2-[2-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 70440804
methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 150763746
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
(2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 22872407
(2R)-1-phenoxy-3-(2-phenylsulfanylethylamino)propan-2-ol
CID 10685878
(2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 18660897
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
(2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 22872406

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol (CID 21291609) is 1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol is OC(CNCCOc1cc2ccc1o2)COc1ccccc1.
What is the InChIKey of 1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol?
The InChIKey is YMJQDKJYEGDNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-13(12-21-14-4-2-1-3-5-14)11-18-8-9-20-17-10-15-6-7-16(17)22-15/h1-7,10,13,18-19H,8-9,11-12H2.
What are the key properties of 1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol?
1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol has a molecular weight of 301.34 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 21291609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).