(1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol

C21H25NO2 — CID 10471455

IUPAC(1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol
SMILESCCCNC[C@H](O)c1oc2ccccc2c1CCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-2-14-22-15-19(23)21-18(13-12-16-8-4-3-5-9-16)17-10-6-7-11-20(17)24-21/h3-11,19,22-23H,2,12-15H2,1H3/t19-/m0/s1
InChIKeyXPEXCFSBFPOSQR-IBGZPJMESA-N
MW323.44 g/mol
LogP4.25
Rot. Bonds8

About (1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol

(1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol (PubChem CID 10471455) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol.

Molecular Properties

Compound Name(1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol
PubChem CID10471455
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol
SMILESCCCNC[C@H](O)c1oc2ccccc2c1CCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-2-14-22-15-19(23)21-18(13-12-16-8-4-3-5-9-16)17-10-6-7-11-20(17)24-21/h3-11,19,22-23H,2,12-15H2,1H3/t19-/m0/s1
InChIKeyXPEXCFSBFPOSQR-IBGZPJMESA-N
XLogP4.25
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol?
The IUPAC name of (1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol (CID 10471455) is (1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol.
What is the SMILES notation for (1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol?
The canonical SMILES for (1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol is CCCNC[C@H](O)c1oc2ccccc2c1CCc1ccccc1.
What is the InChIKey of (1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol?
The InChIKey is XPEXCFSBFPOSQR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO2/c1-2-14-22-15-19(23)21-18(13-12-16-8-4-3-5-9-16)17-10-6-7-11-20(17)24-21/h3-11,19,22-23H,2,12-15H2,1H3/t19-/m0/s1.
What are the key properties of (1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol?
(1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol has a molecular weight of 323.44 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]-2-(propylamino)ethanol is sourced from PubChem (CID 10471455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).