2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile

C12H22N2O — CID 62985539

IUPAC2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile
SMILESCOCCCN(C)C1CCCCC1C#N
InChIInChI=1S/C12H22N2O/c1-14(8-5-9-15-2)12-7-4-3-6-11(12)10-13/h11-12H,3-9H2,1-2H3
InChIKeyUAQYHTUNKMMTRC-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.04
Rot. Bonds5

About 2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile

2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile (PubChem CID 62985539) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile
PubChem CID62985539
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile
SMILESCOCCCN(C)C1CCCCC1C#N
InChIInChI=1S/C12H22N2O/c1-14(8-5-9-15-2)12-7-4-3-6-11(12)10-13/h11-12H,3-9H2,1-2H3
InChIKeyUAQYHTUNKMMTRC-UHFFFAOYSA-N
XLogP2.04
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile?
The IUPAC name of 2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile (CID 62985539) is 2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile is COCCCN(C)C1CCCCC1C#N.
What is the InChIKey of 2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile?
The InChIKey is UAQYHTUNKMMTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-14(8-5-9-15-2)12-7-4-3-6-11(12)10-13/h11-12H,3-9H2,1-2H3.
What are the key properties of 2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile?
2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile has a molecular weight of 210.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxypropyl(methyl)amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 62985539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).