2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile

C12H21N3O — CID 66371946

IUPAC2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile
SMILESCCNC(C#N)CCN1CC2CCC(C1)O2
InChIInChI=1S/C12H21N3O/c1-2-14-10(7-13)5-6-15-8-11-3-4-12(9-15)16-11/h10-12,14H,2-6,8-9H2,1H3
InChIKeyDGRWDYLFKJWSSQ-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.74
Rot. Bonds5

About 2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile

2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile (PubChem CID 66371946) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile
PubChem CID66371946
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile
SMILESCCNC(C#N)CCN1CC2CCC(C1)O2
InChIInChI=1S/C12H21N3O/c1-2-14-10(7-13)5-6-15-8-11-3-4-12(9-15)16-11/h10-12,14H,2-6,8-9H2,1H3
InChIKeyDGRWDYLFKJWSSQ-UHFFFAOYSA-N
XLogP0.74
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile?
The IUPAC name of 2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile (CID 66371946) is 2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile.
What is the SMILES notation for 2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile?
The canonical SMILES for 2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile is CCNC(C#N)CCN1CC2CCC(C1)O2.
What is the InChIKey of 2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile?
The InChIKey is DGRWDYLFKJWSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-14-10(7-13)5-6-15-8-11-3-4-12(9-15)16-11/h10-12,14H,2-6,8-9H2,1H3.
What are the key properties of 2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile?
2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile has a molecular weight of 223.32 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanenitrile is sourced from PubChem (CID 66371946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).