1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole

C16H24N2 — CID 115105193

IUPAC1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole
SMILESc1ccc2c(c1)CNC2CCN1CCCCCC1
InChIInChI=1S/C16H24N2/c1-2-6-11-18(10-5-1)12-9-16-15-8-4-3-7-14(15)13-17-16/h3-4,7-8,16-17H,1-2,5-6,9-13H2
InChIKeyXWBONXKMSFAVFZ-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.10
Rot. Bonds3

About 1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole

1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole (PubChem CID 115105193) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole
PubChem CID115105193
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole
SMILESc1ccc2c(c1)CNC2CCN1CCCCCC1
InChIInChI=1S/C16H24N2/c1-2-6-11-18(10-5-1)12-9-16-15-8-4-3-7-14(15)13-17-16/h3-4,7-8,16-17H,1-2,5-6,9-13H2
InChIKeyXWBONXKMSFAVFZ-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-piperazin-1-ylpropyl)-2,3-dihydro-1H-isoindole
CID 115105241
4-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104880
2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]ethanol
CID 129390481
2-(2,3-dihydro-1H-isoindol-1-yl)ethanamine
CID 86111569
4-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]morpholine
CID 82048427
2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 115104686
1-(2-ethylsulfonylethyl)-2,3-dihydro-1H-isoindole
CID 106731755
1-(2-propoxyethyl)-2,3-dihydro-1H-isoindole
CID 106458136
1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole
CID 116627042
N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981782
2-(2,3-dihydro-1H-isoindol-1-yl)acetaldehyde
CID 89299506
1-hept-6-enyl-2,3-dihydro-1H-isoindole
CID 107010280

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole (CID 115105193) is 1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole is c1ccc2c(c1)CNC2CCN1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole?
The InChIKey is XWBONXKMSFAVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-2-6-11-18(10-5-1)12-9-16-15-8-4-3-7-14(15)13-17-16/h3-4,7-8,16-17H,1-2,5-6,9-13H2.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole?
1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole has a molecular weight of 244.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 115105193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).