3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine

C9H18N4 — CID 141031580

IUPAC3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine
SMILESCC(C)C/C1=N/CC/N=N\C(C)N1
InChIInChI=1S/C9H18N4/c1-7(2)6-9-10-4-5-11-13-8(3)12-9/h7-8H,4-6H2,1-3H3,(H,10,12)/b13-11-
InChIKeyICRNBFXVAURMKZ-QBFSEMIESA-N
MW182.27 g/mol
LogP1.83
Rot. Bonds2

About 3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine

3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine (PubChem CID 141031580) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine.

Molecular Properties

Compound Name3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine
PubChem CID141031580
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine
SMILESCC(C)C/C1=N/CC/N=N\C(C)N1
InChIInChI=1S/C9H18N4/c1-7(2)6-9-10-4-5-11-13-8(3)12-9/h7-8H,4-6H2,1-3H3,(H,10,12)/b13-11-
InChIKeyICRNBFXVAURMKZ-QBFSEMIESA-N
XLogP1.83
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine?
The IUPAC name of 3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine (CID 141031580) is 3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine.
What is the SMILES notation for 3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine?
The canonical SMILES for 3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine is CC(C)C/C1=N/CC/N=N\C(C)N1.
What is the InChIKey of 3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine?
The InChIKey is ICRNBFXVAURMKZ-QBFSEMIESA-N. The full InChI is InChI=1S/C9H18N4/c1-7(2)6-9-10-4-5-11-13-8(3)12-9/h7-8H,4-6H2,1-3H3,(H,10,12)/b13-11-.
What are the key properties of 3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine?
3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine has a molecular weight of 182.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylpropyl)-3,4,7,8-tetrahydro-1,2,4,6-tetrazocine is sourced from PubChem (CID 141031580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).