3-amino-4-ethyl-2-methylhex-2-enenitrile

C9H16N2 — CID 57358235

IUPAC3-amino-4-ethyl-2-methylhex-2-enenitrile
SMILESCCC(CC)C(N)=C(C)C#N
InChIInChI=1S/C9H16N2/c1-4-8(5-2)9(11)7(3)6-10/h8H,4-5,11H2,1-3H3
InChIKeyZTLIFFKWYOLBMF-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.18
Rot. Bonds3

About 3-amino-4-ethyl-2-methylhex-2-enenitrile

3-amino-4-ethyl-2-methylhex-2-enenitrile (PubChem CID 57358235) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-amino-4-ethyl-2-methylhex-2-enenitrile.

Molecular Properties

Compound Name3-amino-4-ethyl-2-methylhex-2-enenitrile
PubChem CID57358235
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3-amino-4-ethyl-2-methylhex-2-enenitrile
SMILESCCC(CC)C(N)=C(C)C#N
InChIInChI=1S/C9H16N2/c1-4-8(5-2)9(11)7(3)6-10/h8H,4-5,11H2,1-3H3
InChIKeyZTLIFFKWYOLBMF-UHFFFAOYSA-N
XLogP2.18
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethyl-2-methylhex-2-enenitrile?
The IUPAC name of 3-amino-4-ethyl-2-methylhex-2-enenitrile (CID 57358235) is 3-amino-4-ethyl-2-methylhex-2-enenitrile.
What is the SMILES notation for 3-amino-4-ethyl-2-methylhex-2-enenitrile?
The canonical SMILES for 3-amino-4-ethyl-2-methylhex-2-enenitrile is CCC(CC)C(N)=C(C)C#N.
What is the InChIKey of 3-amino-4-ethyl-2-methylhex-2-enenitrile?
The InChIKey is ZTLIFFKWYOLBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-4-8(5-2)9(11)7(3)6-10/h8H,4-5,11H2,1-3H3.
What are the key properties of 3-amino-4-ethyl-2-methylhex-2-enenitrile?
3-amino-4-ethyl-2-methylhex-2-enenitrile has a molecular weight of 152.24 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethyl-2-methylhex-2-enenitrile is sourced from PubChem (CID 57358235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).