4-[methyl-(2-methylcyclohexyl)amino]butanenitrile

C12H22N2 — CID 60967457

IUPAC4-[methyl-(2-methylcyclohexyl)amino]butanenitrile
SMILESCC1CCCCC1N(C)CCCC#N
InChIInChI=1S/C12H22N2/c1-11-7-3-4-8-12(11)14(2)10-6-5-9-13/h11-12H,3-8,10H2,1-2H3
InChIKeyJLJWCJMGJASHOH-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.80
Rot. Bonds4

About 4-[methyl-(2-methylcyclohexyl)amino]butanenitrile

4-[methyl-(2-methylcyclohexyl)amino]butanenitrile (PubChem CID 60967457) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-[methyl-(2-methylcyclohexyl)amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl-(2-methylcyclohexyl)amino]butanenitrile
PubChem CID60967457
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name4-[methyl-(2-methylcyclohexyl)amino]butanenitrile
SMILESCC1CCCCC1N(C)CCCC#N
InChIInChI=1S/C12H22N2/c1-11-7-3-4-8-12(11)14(2)10-6-5-9-13/h11-12H,3-8,10H2,1-2H3
InChIKeyJLJWCJMGJASHOH-UHFFFAOYSA-N
XLogP2.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]butanenitrile?
The IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]butanenitrile (CID 60967457) is 4-[methyl-(2-methylcyclohexyl)amino]butanenitrile.
What is the SMILES notation for 4-[methyl-(2-methylcyclohexyl)amino]butanenitrile?
The canonical SMILES for 4-[methyl-(2-methylcyclohexyl)amino]butanenitrile is CC1CCCCC1N(C)CCCC#N.
What is the InChIKey of 4-[methyl-(2-methylcyclohexyl)amino]butanenitrile?
The InChIKey is JLJWCJMGJASHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-11-7-3-4-8-12(11)14(2)10-6-5-9-13/h11-12H,3-8,10H2,1-2H3.
What are the key properties of 4-[methyl-(2-methylcyclohexyl)amino]butanenitrile?
4-[methyl-(2-methylcyclohexyl)amino]butanenitrile has a molecular weight of 194.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methylcyclohexyl)amino]butanenitrile is sourced from PubChem (CID 60967457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).