5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile

C14H28N2O — CID 66225414

IUPAC5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CCCOCCC(C)(C)C
InChIInChI=1S/C14H28N2O/c1-6-16-14(5,12-15)8-7-10-17-11-9-13(2,3)4/h16H,6-11H2,1-5H3
InChIKeyDVDBEGBVQSTVML-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.11
Rot. Bonds8

About 5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile

5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile (PubChem CID 66225414) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile.

Molecular Properties

Compound Name5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile
PubChem CID66225414
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CCCOCCC(C)(C)C
InChIInChI=1S/C14H28N2O/c1-6-16-14(5,12-15)8-7-10-17-11-9-13(2,3)4/h16H,6-11H2,1-5H3
InChIKeyDVDBEGBVQSTVML-UHFFFAOYSA-N
XLogP3.11
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
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 5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile?
The IUPAC name of 5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile (CID 66225414) is 5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile.
What is the SMILES notation for 5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile?
The canonical SMILES for 5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile is CCNC(C)(C#N)CCCOCCC(C)(C)C.
What is the InChIKey of 5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile?
The InChIKey is DVDBEGBVQSTVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-6-16-14(5,12-15)8-7-10-17-11-9-13(2,3)4/h16H,6-11H2,1-5H3.
What are the key properties of 5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile?
5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile has a molecular weight of 240.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutoxy)-2-(ethylamino)-2-methylpentanenitrile is sourced from PubChem (CID 66225414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).