(E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile

C8H14N2 — CID 59736110

IUPAC(E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile
SMILESCN[C@H](/C=C/C#N)C(C)C
InChIInChI=1S/C8H14N2/c1-7(2)8(10-3)5-4-6-9/h4-5,7-8,10H,1-3H3/b5-4+/t8-/m1/s1
InChIKeyHHQVBLKEDZLPRH-WTSVBCDHSA-N
MW138.21 g/mol
LogP1.31
Rot. Bonds3

About (E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile

(E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile (PubChem CID 59736110) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is (E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile.

Molecular Properties

Compound Name(E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile
PubChem CID59736110
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name(E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile
SMILESCN[C@H](/C=C/C#N)C(C)C
InChIInChI=1S/C8H14N2/c1-7(2)8(10-3)5-4-6-9/h4-5,7-8,10H,1-3H3/b5-4+/t8-/m1/s1
InChIKeyHHQVBLKEDZLPRH-WTSVBCDHSA-N
XLogP1.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile?
The IUPAC name of (E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile (CID 59736110) is (E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile.
What is the SMILES notation for (E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile?
The canonical SMILES for (E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile is CN[C@H](/C=C/C#N)C(C)C.
What is the InChIKey of (E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile?
The InChIKey is HHQVBLKEDZLPRH-WTSVBCDHSA-N. The full InChI is InChI=1S/C8H14N2/c1-7(2)8(10-3)5-4-6-9/h4-5,7-8,10H,1-3H3/b5-4+/t8-/m1/s1.
What are the key properties of (E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile?
(E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile has a molecular weight of 138.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-5-methyl-4-(methylamino)hex-2-enenitrile is sourced from PubChem (CID 59736110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).