3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile

C14H26N2O — CID 64728438

IUPAC3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile
SMILESCC1CC(C)CC(OCC(C#N)NC(C)C)C1
InChIInChI=1S/C14H26N2O/c1-10(2)16-13(8-15)9-17-14-6-11(3)5-12(4)7-14/h10-14,16H,5-7,9H2,1-4H3
InChIKeyFXJMCWHDRBIYCQ-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.72
Rot. Bonds5

About 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile

3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile (PubChem CID 64728438) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile
PubChem CID64728438
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile
SMILESCC1CC(C)CC(OCC(C#N)NC(C)C)C1
InChIInChI=1S/C14H26N2O/c1-10(2)16-13(8-15)9-17-14-6-11(3)5-12(4)7-14/h10-14,16H,5-7,9H2,1-4H3
InChIKeyFXJMCWHDRBIYCQ-UHFFFAOYSA-N
XLogP2.72
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile (CID 64728438) is 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile is CC1CC(C)CC(OCC(C#N)NC(C)C)C1.
What is the InChIKey of 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile?
The InChIKey is FXJMCWHDRBIYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-10(2)16-13(8-15)9-17-14-6-11(3)5-12(4)7-14/h10-14,16H,5-7,9H2,1-4H3.
What are the key properties of 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile?
3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile has a molecular weight of 238.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 64728438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).