5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine

C13H19N5O — CID 123201250

IUPAC5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine
SMILESCc1occc1C/N=C1CCC(C)C(N)=N/C(N)=N\1
InChIInChI=1S/C13H19N5O/c1-8-3-4-11(17-13(15)18-12(8)14)16-7-10-5-6-19-9(10)2/h5-6,8H,3-4,7H2,1-2H3,(H4,14,15,16,17,18)
InChIKeyZLUKAYBDMVVQEL-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.59
Rot. Bonds2

About 5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine

5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine (PubChem CID 123201250) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine
PubChem CID123201250
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine
SMILESCc1occc1C/N=C1CCC(C)C(N)=N/C(N)=N\1
InChIInChI=1S/C13H19N5O/c1-8-3-4-11(17-13(15)18-12(8)14)16-7-10-5-6-19-9(10)2/h5-6,8H,3-4,7H2,1-2H3,(H4,14,15,16,17,18)
InChIKeyZLUKAYBDMVVQEL-UHFFFAOYSA-N
XLogP1.59
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine?
The IUPAC name of 5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine (CID 123201250) is 5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine.
What is the SMILES notation for 5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine?
The canonical SMILES for 5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine is Cc1occc1C/N=C1CCC(C)C(N)=N/C(N)=N\1.
What is the InChIKey of 5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine?
The InChIKey is ZLUKAYBDMVVQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-8-3-4-11(17-13(15)18-12(8)14)16-7-10-5-6-19-9(10)2/h5-6,8H,3-4,7H2,1-2H3,(H4,14,15,16,17,18).
What are the key properties of 5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine?
5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine has a molecular weight of 261.33 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-[(2-methylfuran-3-yl)methylimino]-6,7-dihydro-5H-1,3-diazocine-2,4-diamine is sourced from PubChem (CID 123201250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).