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

C13H19NO3 — CID 79253595

IUPAC3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol
SMILESCC(C)[C@@H](CO)NC1COc2cc(O)ccc21
InChIInChI=1S/C13H19NO3/c1-8(2)11(6-15)14-12-7-17-13-5-9(16)3-4-10(12)13/h3-5,8,11-12,14-16H,6-7H2,1-2H3/t11-,12?/m1/s1
InChIKeyAPVBATPLQFMAGG-JHJMLUEUSA-N
MW237.30 g/mol
LogP1.43
Rot. Bonds4

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

3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 79253595) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol
PubChem CID79253595
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol
SMILESCC(C)[C@@H](CO)NC1COc2cc(O)ccc21
InChIInChI=1S/C13H19NO3/c1-8(2)11(6-15)14-12-7-17-13-5-9(16)3-4-10(12)13/h3-5,8,11-12,14-16H,6-7H2,1-2H3/t11-,12?/m1/s1
InChIKeyAPVBATPLQFMAGG-JHJMLUEUSA-N
XLogP1.43
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol (CID 79253595) is 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol is CC(C)[C@@H](CO)NC1COc2cc(O)ccc21.
What is the InChIKey of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is APVBATPLQFMAGG-JHJMLUEUSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(2)11(6-15)14-12-7-17-13-5-9(16)3-4-10(12)13/h3-5,8,11-12,14-16H,6-7H2,1-2H3/t11-,12?/m1/s1.
What are the key properties of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol?
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 237.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 79253595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).