2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile

C15H28N2O — CID 114197267

IUPAC2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile
SMILESCNC(C)(C#N)CCCOCC1CCCC(C)C1
InChIInChI=1S/C15H28N2O/c1-13-6-4-7-14(10-13)11-18-9-5-8-15(2,12-16)17-3/h13-14,17H,4-11H2,1-3H3
InChIKeyLHVDVSBCMLWRFQ-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.11
Rot. Bonds7

About 2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile

2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile (PubChem CID 114197267) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile
PubChem CID114197267
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile
SMILESCNC(C)(C#N)CCCOCC1CCCC(C)C1
InChIInChI=1S/C15H28N2O/c1-13-6-4-7-14(10-13)11-18-9-5-8-15(2,12-16)17-3/h13-14,17H,4-11H2,1-3H3
InChIKeyLHVDVSBCMLWRFQ-UHFFFAOYSA-N
XLogP3.11
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile (CID 114197267) is 2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile is CNC(C)(C#N)CCCOCC1CCCC(C)C1.
What is the InChIKey of 2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile?
The InChIKey is LHVDVSBCMLWRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-13-6-4-7-14(10-13)11-18-9-5-8-15(2,12-16)17-3/h13-14,17H,4-11H2,1-3H3.
What are the key properties of 2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile?
2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile has a molecular weight of 252.40 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-5-[(3-methylcyclohexyl)methoxy]pentanenitrile is sourced from PubChem (CID 114197267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).