3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine

C8H14N2 — CID 123941212

IUPAC3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine
SMILESCC1CC=CC/N=C\N1C
InChIInChI=1S/C8H14N2/c1-8-5-3-4-6-9-7-10(8)2/h3-4,7-8H,5-6H2,1-2H3/b4-3?,9-7-
InChIKeyKBTDVMQMCVAYLT-FBOQLPCNSA-N
MW138.21 g/mol
LogP1.29
Rot. Bonds

About 3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine

3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine (PubChem CID 123941212) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine.

Molecular Properties

Compound Name3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine
PubChem CID123941212
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine
SMILESCC1CC=CC/N=C\N1C
InChIInChI=1S/C8H14N2/c1-8-5-3-4-6-9-7-10(8)2/h3-4,7-8H,5-6H2,1-2H3/b4-3?,9-7-
InChIKeyKBTDVMQMCVAYLT-FBOQLPCNSA-N
XLogP1.29
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7Z)-3,9-dimethyl-4,5,6,9-tetrahydro-1,3-diazonine
CID 89442371
4-ethyl-3,6-dimethyl-4H-pyrimidine
CID 144625256
1,4-dimethyl-5,8-dihydro-4H-1,3-diazocin-2-amine
CID 163619439
N,N'-dimethyl-N-[(E)-oct-4-en-3-yl]methanimidamide
CID 173602719
Methanimidamide, N-2-cyclopenten-1-yl-N,N-dimethyl-, (Z)-(9CI)
CID 14967686

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine?
The IUPAC name of 3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine (CID 123941212) is 3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine.
What is the SMILES notation for 3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine?
The canonical SMILES for 3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine is CC1CC=CC/N=C\N1C.
What is the InChIKey of 3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine?
The InChIKey is KBTDVMQMCVAYLT-FBOQLPCNSA-N. The full InChI is InChI=1S/C8H14N2/c1-8-5-3-4-6-9-7-10(8)2/h3-4,7-8H,5-6H2,1-2H3/b4-3?,9-7-.
What are the key properties of 3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine?
3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine has a molecular weight of 138.21 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5,8-dihydro-4H-1,3-diazocine is sourced from PubChem (CID 123941212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).