3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile

C13H22N2O — CID 114762152

IUPAC3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)C1CCC(=O)CC1
InChIInChI=1S/C13H22N2O/c1-11(2)10-15(9-3-8-14)12-4-6-13(16)7-5-12/h11-12H,3-7,9-10H2,1-2H3
InChIKeyQFCOCTJVIYPZOY-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.37
Rot. Bonds5

About 3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile

3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile (PubChem CID 114762152) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile
PubChem CID114762152
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)C1CCC(=O)CC1
InChIInChI=1S/C13H22N2O/c1-11(2)10-15(9-3-8-14)12-4-6-13(16)7-5-12/h11-12H,3-7,9-10H2,1-2H3
InChIKeyQFCOCTJVIYPZOY-UHFFFAOYSA-N
XLogP2.37
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-{[2-(Dimethylamino)ethyl](methyl)amino}cyclohexan-1-one
CID 79119760
Cyclohexanone, 4-(dipropylamino)-
CID 10997953
4-(Diethylamino)cyclohexanone
CID 13670668
Trimethyl-(4-oxocyclohexyl)azanium
CID 17778888
Cyclohexanone, 4-(ethylmethylamino)-
CID 45121915
4-[Methyl(propyl)amino]cyclohexan-1-one
CID 79120665
4-(Dibutylamino)cyclohexan-1-one
CID 114762022
4-[Bis(2-methylpropyl)amino]cyclohexan-1-one
CID 114762059
4-[Butyl(propyl)amino]cyclohexan-1-one
CID 117802501
4-[Di(propan-2-yl)amino]cyclohexan-1-one
CID 131877155
4-(Dipentylamino)cyclohexan-1-one
CID 138676494
4-(Dimethylamino)cyclohexan-1-one;ethane
CID 143046249

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile?
The IUPAC name of 3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile (CID 114762152) is 3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile?
The canonical SMILES for 3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile is CC(C)CN(CCC#N)C1CCC(=O)CC1.
What is the InChIKey of 3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile?
The InChIKey is QFCOCTJVIYPZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11(2)10-15(9-3-8-14)12-4-6-13(16)7-5-12/h11-12H,3-7,9-10H2,1-2H3.
What are the key properties of 3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile?
3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile has a molecular weight of 222.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-(4-oxocyclohexyl)amino]propanenitrile is sourced from PubChem (CID 114762152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).