3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one

C17H21NO2 — CID 82533830

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one
SMILESCC(NC1OC(=O)c2ccccc21)C1CC2CCC1C2
InChIInChI=1S/C17H21NO2/c1-10(15-9-11-6-7-12(15)8-11)18-16-13-4-2-3-5-14(13)17(19)20-16/h2-5,10-12,15-16,18H,6-9H2,1H3
InChIKeyFEGXEOMVWOXVIN-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.27
Rot. Bonds3

About 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one

3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one (PubChem CID 82533830) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one
PubChem CID82533830
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one
SMILESCC(NC1OC(=O)c2ccccc21)C1CC2CCC1C2
InChIInChI=1S/C17H21NO2/c1-10(15-9-11-6-7-12(15)8-11)18-16-13-4-2-3-5-14(13)17(19)20-16/h2-5,10-12,15-16,18H,6-9H2,1H3
InChIKeyFEGXEOMVWOXVIN-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 43193389
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-phenylanilino)propanamide
CID 4966114
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2,3-dihydro-1H-inden-4-ol
CID 43636969
3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid
CID 82533801
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 129376007
phenyl N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98080564
(1R)-N-benzyl-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129428816
N-benzyl-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 43178334
(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine
CID 50930527
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclobutanamine
CID 98119580
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzenesulfonamide
CID 4833444

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one (CID 82533830) is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one is CC(NC1OC(=O)c2ccccc21)C1CC2CCC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one?
The InChIKey is FEGXEOMVWOXVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-10(15-9-11-6-7-12(15)8-11)18-16-13-4-2-3-5-14(13)17(19)20-16/h2-5,10-12,15-16,18H,6-9H2,1H3.
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one?
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 82533830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).