ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine

C12H23N3 — CID 143066321

IUPACethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine
SMILESCC.CC1=CC(C)(C)/C=C(N)\C(N)=N/C1
InChIInChI=1S/C10H17N3.C2H6/c1-7-4-10(2,3)5-8(11)9(12)13-6-7;1-2/h4-5H,6,11H2,1-3H3,(H2,12,13);1-2H3/b7-4?,8-5+;
InChIKeyRGYJRLNTVARBMD-XGOIPSATSA-N
MW209.34 g/mol
LogP2.20
Rot. Bonds

About ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine

ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine (PubChem CID 143066321) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine.

Molecular Properties

Compound Nameethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine
PubChem CID143066321
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Nameethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine
SMILESCC.CC1=CC(C)(C)/C=C(N)\C(N)=N/C1
InChIInChI=1S/C10H17N3.C2H6/c1-7-4-10(2,3)5-8(11)9(12)13-6-7;1-2/h4-5H,6,11H2,1-3H3,(H2,12,13);1-2H3/b7-4?,8-5+;
InChIKeyRGYJRLNTVARBMD-XGOIPSATSA-N
XLogP2.20
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine 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 ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine?
The IUPAC name of ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine (CID 143066321) is ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine.
What is the SMILES notation for ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine?
The canonical SMILES for ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine is CC.CC1=CC(C)(C)/C=C(N)\C(N)=N/C1.
What is the InChIKey of ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine?
The InChIKey is RGYJRLNTVARBMD-XGOIPSATSA-N. The full InChI is InChI=1S/C10H17N3.C2H6/c1-7-4-10(2,3)5-8(11)9(12)13-6-7;1-2/h4-5H,6,11H2,1-3H3,(H2,12,13);1-2H3/b7-4?,8-5+;.
What are the key properties of ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine?
ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine has a molecular weight of 209.34 g/mol, XLogP of 2.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6E)-3,5,5-trimethyl-2H-azocine-7,8-diamine is sourced from PubChem (CID 143066321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).