3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one

C19H21NO2 — CID 175547726

IUPAC3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one
SMILESCCN(CC)Cc1ccccc1C1OC(=O)c2ccccc21
InChIInChI=1S/C19H21NO2/c1-3-20(4-2)13-14-9-5-6-10-15(14)18-16-11-7-8-12-17(16)19(21)22-18/h5-12,18H,3-4,13H2,1-2H3
InChIKeyYQXPVDPBEDNSOF-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.79
Rot. Bonds5

About 3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one

3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one (PubChem CID 175547726) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one
PubChem CID175547726
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one
SMILESCCN(CC)Cc1ccccc1C1OC(=O)c2ccccc21
InChIInChI=1S/C19H21NO2/c1-3-20(4-2)13-14-9-5-6-10-15(14)18-16-11-7-8-12-17(16)19(21)22-18/h5-12,18H,3-4,13H2,1-2H3
InChIKeyYQXPVDPBEDNSOF-UHFFFAOYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one (CID 175547726) is 3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one is CCN(CC)Cc1ccccc1C1OC(=O)c2ccccc21.
What is the InChIKey of 3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one?
The InChIKey is YQXPVDPBEDNSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-3-20(4-2)13-14-9-5-6-10-15(14)18-16-11-7-8-12-17(16)19(21)22-18/h5-12,18H,3-4,13H2,1-2H3.
What are the key properties of 3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one?
3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one has a molecular weight of 295.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylaminomethyl)phenyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 175547726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).