1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride

C16H22ClNO4 — CID 6917856

IUPAC1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride
SMILESCC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14;/h4-7,10,13,17,19H,8-9H2,1-3H3;1H
InChIKeyTVVTWOGRPVJKDJ-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.79
Rot. Bonds7

About 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride

1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride (PubChem CID 6917856) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride
PubChem CID6917856
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride
SMILESCC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14;/h4-7,10,13,17,19H,8-9H2,1-3H3;1H
InChIKeyTVVTWOGRPVJKDJ-UHFFFAOYSA-N
XLogP2.79
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride?
The IUPAC name of 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride (CID 6917856) is 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride is CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1.Cl.
What is the InChIKey of 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride?
The InChIKey is TVVTWOGRPVJKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4.ClH/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14;/h4-7,10,13,17,19H,8-9H2,1-3H3;1H.
What are the key properties of 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride?
1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 6917856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).