3-[(3,5-dimethylcyclohexyl)amino]butanenitrile

C12H22N2 — CID 64722971

IUPAC3-[(3,5-dimethylcyclohexyl)amino]butanenitrile
SMILESCC1CC(C)CC(NC(C)CC#N)C1
InChIInChI=1S/C12H22N2/c1-9-6-10(2)8-12(7-9)14-11(3)4-5-13/h9-12,14H,4,6-8H2,1-3H3
InChIKeyXDKIGAAPRLBGMI-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.70
Rot. Bonds3

About 3-[(3,5-dimethylcyclohexyl)amino]butanenitrile

3-[(3,5-dimethylcyclohexyl)amino]butanenitrile (PubChem CID 64722971) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-[(3,5-dimethylcyclohexyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(3,5-dimethylcyclohexyl)amino]butanenitrile
PubChem CID64722971
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name3-[(3,5-dimethylcyclohexyl)amino]butanenitrile
SMILESCC1CC(C)CC(NC(C)CC#N)C1
InChIInChI=1S/C12H22N2/c1-9-6-10(2)8-12(7-9)14-11(3)4-5-13/h9-12,14H,4,6-8H2,1-3H3
InChIKeyXDKIGAAPRLBGMI-UHFFFAOYSA-N
XLogP2.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylcyclohexyl)amino]butanenitrile?
The IUPAC name of 3-[(3,5-dimethylcyclohexyl)amino]butanenitrile (CID 64722971) is 3-[(3,5-dimethylcyclohexyl)amino]butanenitrile.
What is the SMILES notation for 3-[(3,5-dimethylcyclohexyl)amino]butanenitrile?
The canonical SMILES for 3-[(3,5-dimethylcyclohexyl)amino]butanenitrile is CC1CC(C)CC(NC(C)CC#N)C1.
What is the InChIKey of 3-[(3,5-dimethylcyclohexyl)amino]butanenitrile?
The InChIKey is XDKIGAAPRLBGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-9-6-10(2)8-12(7-9)14-11(3)4-5-13/h9-12,14H,4,6-8H2,1-3H3.
What are the key properties of 3-[(3,5-dimethylcyclohexyl)amino]butanenitrile?
3-[(3,5-dimethylcyclohexyl)amino]butanenitrile has a molecular weight of 194.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylcyclohexyl)amino]butanenitrile is sourced from PubChem (CID 64722971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).