(3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine

C12H21N — CID 154678199

IUPAC(3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine
SMILESCC1C/C=N\C(C)/C=C(/C(C)C)C1
InChIInChI=1S/C12H21N/c1-9(2)12-7-10(3)5-6-13-11(4)8-12/h6,8-11H,5,7H2,1-4H3/b12-8+,13-6-
InChIKeyXWLNTXMKLULDSG-MPWCVIDMSA-N
MW179.31 g/mol
LogP3.46
Rot. Bonds1

About (3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine

(3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine (PubChem CID 154678199) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine.

Molecular Properties

Compound Name(3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine
PubChem CID154678199
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine
SMILESCC1C/C=N\C(C)/C=C(/C(C)C)C1
InChIInChI=1S/C12H21N/c1-9(2)12-7-10(3)5-6-13-11(4)8-12/h6,8-11H,5,7H2,1-4H3/b12-8+,13-6-
InChIKeyXWLNTXMKLULDSG-MPWCVIDMSA-N
XLogP3.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine with MolForge

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

Launch Full Analysis

Related Compounds

2-Butyl-3,5-dipropyl-2,3-dihydropyridine
CID 85526511
N-tert-butyl-3,7-dimethyloct-6-en-1-imine
CID 20591843
2-Cyclooctyl-2,5-dihydropyridine
CID 54424070
4-Cyclooctyl-2,5-dihydropyridine
CID 57059572
3,5-Diethyl-2-propyl-2,5-dihydropyridine
CID 57118688
3-Cyclooctyl-2,5-dihydropyridine
CID 57316002
(5E,9E)-3-butyl-1-azacyclododeca-1,5,9-triene
CID 70595591
3-Butyl-1-azacyclododeca-1,5,9-triene
CID 70595592
3-(2-Methylbutylidene)-4-propyl-2,4,5,6,7,8-hexahydroazonine
CID 90769610
3,5-Diethyl-2-propyl-2,3-dihydropyridine
CID 91005853
2-(3-Ethyl-4,5-dimethylcyclohexen-1-yl)-2,5-dihydropyridine
CID 91334885
5-Methyl-7-azabicyclo[4.2.0]octa-4,7-diene
CID 91454334

Frequently Asked Questions

What is the IUPAC name of (3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine?
The IUPAC name of (3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine (CID 154678199) is (3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine.
What is the SMILES notation for (3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine?
The canonical SMILES for (3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine is CC1C/C=N\C(C)/C=C(/C(C)C)C1.
What is the InChIKey of (3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine?
The InChIKey is XWLNTXMKLULDSG-MPWCVIDMSA-N. The full InChI is InChI=1S/C12H21N/c1-9(2)12-7-10(3)5-6-13-11(4)8-12/h6,8-11H,5,7H2,1-4H3/b12-8+,13-6-.
What are the key properties of (3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine?
(3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine has a molecular weight of 179.31 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine is sourced from PubChem (CID 154678199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).