3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile

C11H18N2 — CID 164651835

IUPAC3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CN1CCC2CC2C1
InChIInChI=1S/C11H18N2/c1-11(2,7-12)8-13-4-3-9-5-10(9)6-13/h9-10H,3-6,8H2,1-2H3
InChIKeyQPFDIWVLGJZDDB-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.88
Rot. Bonds2

About 3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile

3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile (PubChem CID 164651835) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile
PubChem CID164651835
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CN1CCC2CC2C1
InChIInChI=1S/C11H18N2/c1-11(2,7-12)8-13-4-3-9-5-10(9)6-13/h9-10H,3-6,8H2,1-2H3
InChIKeyQPFDIWVLGJZDDB-UHFFFAOYSA-N
XLogP1.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanenitrile
CID 164647316
3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-difluoro-N-methylpropan-1-amine
CID 165466745
2-amino-4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanenitrile
CID 130979620
2-amino-2-methyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanenitrile
CID 63165465
2-amino-2-methyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propanenitrile
CID 79175534
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylpropan-2-amine
CID 61267047
2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(methylamino)propanenitrile
CID 81199089
1-(2,2-dimethylpropyl)-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperidine
CID 159988708
5-[(3S)-3-aminopyrrolidin-1-yl]-2,2-dimethylpentanenitrile
CID 115302336
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-2-(methylamino)propanenitrile
CID 63165200
2,2-dimethyl-4-(4-propan-2-ylpiperidin-1-yl)butanenitrile
CID 103925448
1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2-methylpropan-2-amine
CID 130831685

Frequently Asked Questions

What is the IUPAC name of 3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile (CID 164651835) is 3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile is CC(C)(C#N)CN1CCC2CC2C1.
What is the InChIKey of 3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile?
The InChIKey is QPFDIWVLGJZDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-11(2,7-12)8-13-4-3-9-5-10(9)6-13/h9-10H,3-6,8H2,1-2H3.
What are the key properties of 3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile?
3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile has a molecular weight of 178.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azabicyclo[4.1.0]heptan-3-yl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 164651835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).