2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile

C12H22N2O — CID 64728636

IUPAC2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile
SMILESCC1CC(C)CC(OCCC(N)C#N)C1
InChIInChI=1S/C12H22N2O/c1-9-5-10(2)7-12(6-9)15-4-3-11(14)8-13/h9-12H,3-7,14H2,1-2H3
InChIKeyQSBXLFCAMLJAQT-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.07
Rot. Bonds4

About 2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile

2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile (PubChem CID 64728636) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile.

Molecular Properties

Compound Name2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile
PubChem CID64728636
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile
SMILESCC1CC(C)CC(OCCC(N)C#N)C1
InChIInChI=1S/C12H22N2O/c1-9-5-10(2)7-12(6-9)15-4-3-11(14)8-13/h9-12H,3-7,14H2,1-2H3
InChIKeyQSBXLFCAMLJAQT-UHFFFAOYSA-N
XLogP2.07
TPSA59.04 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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile?
The IUPAC name of 2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile (CID 64728636) is 2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile.
What is the SMILES notation for 2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile?
The canonical SMILES for 2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile is CC1CC(C)CC(OCCC(N)C#N)C1.
What is the InChIKey of 2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile?
The InChIKey is QSBXLFCAMLJAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-9-5-10(2)7-12(6-9)15-4-3-11(14)8-13/h9-12H,3-7,14H2,1-2H3.
What are the key properties of 2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile?
2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile has a molecular weight of 210.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dimethylcyclohexyl)oxybutanenitrile is sourced from PubChem (CID 64728636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).