3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol

C16H17NO3 — CID 107862226

IUPAC3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
SMILESOC[C@@H](NC1COc2cc(O)ccc21)c1ccccc1
InChIInChI=1S/C16H17NO3/c18-9-14(11-4-2-1-3-5-11)17-15-10-20-16-8-12(19)6-7-13(15)16/h1-8,14-15,17-19H,9-10H2/t14-,15?/m1/s1
InChIKeyWKXZJHMJFOUJDK-GICMACPYSA-N
MW271.32 g/mol
LogP2.15
Rot. Bonds4

About 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol

3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 107862226) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
PubChem CID107862226
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
SMILESOC[C@@H](NC1COc2cc(O)ccc21)c1ccccc1
InChIInChI=1S/C16H17NO3/c18-9-14(11-4-2-1-3-5-11)17-15-10-20-16-8-12(19)6-7-13(15)16/h1-8,14-15,17-19H,9-10H2/t14-,15?/m1/s1
InChIKeyWKXZJHMJFOUJDK-GICMACPYSA-N
XLogP2.15
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1S)-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 81350810
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 79253595
1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1H-inden-5-ol
CID 107862522
3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 81364279
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 81365402
3-(1-thiophen-3-ylethylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 62840280
3-(2-hydroxyethylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 43151123
3-(1-pyridin-2-ylethylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 43202630
3-[[(1S)-1-pyridin-2-ylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 81402485
3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 64630825
(2R)-2-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylethanol
CID 103788750
3-[1-(5-methylthiophen-2-yl)ethylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 61473460

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol (CID 107862226) is 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol is OC[C@@H](NC1COc2cc(O)ccc21)c1ccccc1.
What is the InChIKey of 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is WKXZJHMJFOUJDK-GICMACPYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-9-14(11-4-2-1-3-5-11)17-15-10-20-16-8-12(19)6-7-13(15)16/h1-8,14-15,17-19H,9-10H2/t14-,15?/m1/s1.
What are the key properties of 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 271.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 107862226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).