3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol

C17H19NO2 — CID 81364279

IUPAC3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
SMILESCc1cccc([C@H](C)NC2COc3cc(O)ccc32)c1
InChIInChI=1S/C17H19NO2/c1-11-4-3-5-13(8-11)12(2)18-16-10-20-17-9-14(19)6-7-15(16)17/h3-9,12,16,18-19H,10H2,1-2H3/t12-,16?/m0/s1
InChIKeyUCYOJESZADGHDQ-HKALDPMFSA-N
MW269.34 g/mol
LogP3.48
Rot. Bonds3

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

3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 81364279) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
PubChem CID81364279
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
SMILESCc1cccc([C@H](C)NC2COc3cc(O)ccc32)c1
InChIInChI=1S/C17H19NO2/c1-11-4-3-5-13(8-11)12(2)18-16-10-20-17-9-14(19)6-7-15(16)17/h3-9,12,16,18-19H,10H2,1-2H3/t12-,16?/m0/s1
InChIKeyUCYOJESZADGHDQ-HKALDPMFSA-N
XLogP3.48
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1S)-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 81350810
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 81365402
3-[1-(2,4-dimethylphenyl)ethylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 60945327
3-(1-thiophen-3-ylethylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 62840280
3-[1-(5-methylthiophen-2-yl)ethylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 61473460
3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 107862226
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 79253595
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
N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149520
3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 64630825
2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 60931257

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol (CID 81364279) is 3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol is Cc1cccc([C@H](C)NC2COc3cc(O)ccc32)c1.
What is the InChIKey of 3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is UCYOJESZADGHDQ-HKALDPMFSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-4-3-5-13(8-11)12(2)18-16-10-20-17-9-14(19)6-7-15(16)17/h3-9,12,16,18-19H,10H2,1-2H3/t12-,16?/m0/s1.
What are the key properties of 3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 269.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 81364279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).