2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile

C14H25N3O — CID 66372340

IUPAC2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCN1CC2CCC(C1)O2
InChIInChI=1S/C14H25N3O/c1-11(2)16-14(3,10-15)6-7-17-8-12-4-5-13(9-17)18-12/h11-13,16H,4-9H2,1-3H3
InChIKeyKUSHFEYSRHFJNZ-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.52
Rot. Bonds5

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

2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile (PubChem CID 66372340) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile
PubChem CID66372340
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCN1CC2CCC(C1)O2
InChIInChI=1S/C14H25N3O/c1-11(2)16-14(3,10-15)6-7-17-8-12-4-5-13(9-17)18-12/h11-13,16H,4-9H2,1-3H3
InChIKeyKUSHFEYSRHFJNZ-UHFFFAOYSA-N
XLogP1.52
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile (CID 66372340) is 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C)(C#N)CCN1CC2CCC(C1)O2.
What is the InChIKey of 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is KUSHFEYSRHFJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-11(2)16-14(3,10-15)6-7-17-8-12-4-5-13(9-17)18-12/h11-13,16H,4-9H2,1-3H3.
What are the key properties of 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile?
2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 251.37 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 66372340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).