2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile

C11H20N2 — CID 62354656

IUPAC2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile
SMILESC=CCNC(C)(C#N)CCC(C)C
InChIInChI=1S/C11H20N2/c1-5-8-13-11(4,9-12)7-6-10(2)3/h5,10,13H,1,6-8H2,2-4H3
InChIKeyZQZPZWTYTPSZOF-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.48
Rot. Bonds6

About 2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile

2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile (PubChem CID 62354656) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile.

Molecular Properties

Compound Name2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile
PubChem CID62354656
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile
SMILESC=CCNC(C)(C#N)CCC(C)C
InChIInChI=1S/C11H20N2/c1-5-8-13-11(4,9-12)7-6-10(2)3/h5,10,13H,1,6-8H2,2-4H3
InChIKeyZQZPZWTYTPSZOF-UHFFFAOYSA-N
XLogP2.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile?
The IUPAC name of 2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile (CID 62354656) is 2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile.
What is the SMILES notation for 2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile?
The canonical SMILES for 2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile is C=CCNC(C)(C#N)CCC(C)C.
What is the InChIKey of 2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile?
The InChIKey is ZQZPZWTYTPSZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-5-8-13-11(4,9-12)7-6-10(2)3/h5,10,13H,1,6-8H2,2-4H3.
What are the key properties of 2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile?
2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile has a molecular weight of 180.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-(prop-2-enylamino)hexanenitrile is sourced from PubChem (CID 62354656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).