1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol

C14H21NO3 — CID 54354216

IUPAC1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1coc2c1=CCCC=2
InChIInChI=1S/C14H21NO3/c1-10(2)15-7-11(16)8-17-14-9-18-13-6-4-3-5-12(13)14/h5-6,9-11,15-16H,3-4,7-8H2,1-2H3
InChIKeyUHYPPBDCMXZNRO-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.37
Rot. Bonds6

About 1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol

1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 54354216) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol
PubChem CID54354216
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1coc2c1=CCCC=2
InChIInChI=1S/C14H21NO3/c1-10(2)15-7-11(16)8-17-14-9-18-13-6-4-3-5-12(13)14/h5-6,9-11,15-16H,3-4,7-8H2,1-2H3
InChIKeyUHYPPBDCMXZNRO-UHFFFAOYSA-N
XLogP0.37
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol (CID 54354216) is 1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1coc2c1=CCCC=2.
What is the InChIKey of 1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is UHYPPBDCMXZNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)15-7-11(16)8-17-14-9-18-13-6-4-3-5-12(13)14/h5-6,9-11,15-16H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol?
1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 251.33 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydro-1-benzofuran-3-yloxy)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 54354216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).