3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile

C12H22N2O — CID 111930067

IUPAC3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile
SMILESCC1CCC(O)(CN(C)CCC#N)CC1
InChIInChI=1S/C12H22N2O/c1-11-4-6-12(15,7-5-11)10-14(2)9-3-8-13/h11,15H,3-7,9-10H2,1-2H3
InChIKeyODKQLKGOEHZSBF-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.77
Rot. Bonds4

About 3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile

3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile (PubChem CID 111930067) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile
PubChem CID111930067
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile
SMILESCC1CCC(O)(CN(C)CCC#N)CC1
InChIInChI=1S/C12H22N2O/c1-11-4-6-12(15,7-5-11)10-14(2)9-3-8-13/h11,15H,3-7,9-10H2,1-2H3
InChIKeyODKQLKGOEHZSBF-UHFFFAOYSA-N
XLogP1.77
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile?
The IUPAC name of 3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile (CID 111930067) is 3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile is CC1CCC(O)(CN(C)CCC#N)CC1.
What is the InChIKey of 3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile?
The InChIKey is ODKQLKGOEHZSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-11-4-6-12(15,7-5-11)10-14(2)9-3-8-13/h11,15H,3-7,9-10H2,1-2H3.
What are the key properties of 3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile?
3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile has a molecular weight of 210.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-4-methylcyclohexyl)methyl-methylamino]propanenitrile is sourced from PubChem (CID 111930067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).