2-(4-aminobutylamino)-2-methylhexanenitrile

C11H23N3 — CID 19597233

IUPAC2-(4-aminobutylamino)-2-methylhexanenitrile
SMILESCCCCC(C)(C#N)NCCCCN
InChIInChI=1S/C11H23N3/c1-3-4-7-11(2,10-13)14-9-6-5-8-12/h14H,3-9,12H2,1-2H3
InChIKeyJEJCKGGNIDCNIT-UHFFFAOYSA-N
MW197.33 g/mol
LogP1.79
Rot. Bonds8

About 2-(4-aminobutylamino)-2-methylhexanenitrile

2-(4-aminobutylamino)-2-methylhexanenitrile (PubChem CID 19597233) has the molecular formula C11H23N3 and a molecular weight of 197.33 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-2-methylhexanenitrile.

Molecular Properties

Compound Name2-(4-aminobutylamino)-2-methylhexanenitrile
PubChem CID19597233
Molecular FormulaC11H23N3
Molecular Weight197.33 g/mol
Exact Mass197.19
IUPAC Name2-(4-aminobutylamino)-2-methylhexanenitrile
SMILESCCCCC(C)(C#N)NCCCCN
InChIInChI=1S/C11H23N3/c1-3-4-7-11(2,10-13)14-9-6-5-8-12/h14H,3-9,12H2,1-2H3
InChIKeyJEJCKGGNIDCNIT-UHFFFAOYSA-N
XLogP1.79
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
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-(4-aminobutylamino)-2-methylhexanenitrile?
The IUPAC name of 2-(4-aminobutylamino)-2-methylhexanenitrile (CID 19597233) is 2-(4-aminobutylamino)-2-methylhexanenitrile.
What is the SMILES notation for 2-(4-aminobutylamino)-2-methylhexanenitrile?
The canonical SMILES for 2-(4-aminobutylamino)-2-methylhexanenitrile is CCCCC(C)(C#N)NCCCCN.
What is the InChIKey of 2-(4-aminobutylamino)-2-methylhexanenitrile?
The InChIKey is JEJCKGGNIDCNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3/c1-3-4-7-11(2,10-13)14-9-6-5-8-12/h14H,3-9,12H2,1-2H3.
What are the key properties of 2-(4-aminobutylamino)-2-methylhexanenitrile?
2-(4-aminobutylamino)-2-methylhexanenitrile has a molecular weight of 197.33 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-2-methylhexanenitrile is sourced from PubChem (CID 19597233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).