1-cyano-1-(5-methylhexan-2-yl)guanidine

C9H18N4 — CID 22382737

IUPAC1-cyano-1-(5-methylhexan-2-yl)guanidine
SMILES[H]/N=C(\N)N(C#N)C(C)CCC(C)C
InChIInChI=1S/C9H18N4/c1-7(2)4-5-8(3)13(6-10)9(11)12/h7-8H,4-5H2,1-3H3,(H3,11,12)
InChIKeyUQQZJYVIMNGFKH-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.49
Rot. Bonds4

About 1-cyano-1-(5-methylhexan-2-yl)guanidine

1-cyano-1-(5-methylhexan-2-yl)guanidine (PubChem CID 22382737) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-cyano-1-(5-methylhexan-2-yl)guanidine.

Molecular Properties

Compound Name1-cyano-1-(5-methylhexan-2-yl)guanidine
PubChem CID22382737
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name1-cyano-1-(5-methylhexan-2-yl)guanidine
SMILES[H]/N=C(\N)N(C#N)C(C)CCC(C)C
InChIInChI=1S/C9H18N4/c1-7(2)4-5-8(3)13(6-10)9(11)12/h7-8H,4-5H2,1-3H3,(H3,11,12)
InChIKeyUQQZJYVIMNGFKH-UHFFFAOYSA-N
XLogP1.49
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-(5-methylhexan-2-yl)guanidine?
The IUPAC name of 1-cyano-1-(5-methylhexan-2-yl)guanidine (CID 22382737) is 1-cyano-1-(5-methylhexan-2-yl)guanidine.
What is the SMILES notation for 1-cyano-1-(5-methylhexan-2-yl)guanidine?
The canonical SMILES for 1-cyano-1-(5-methylhexan-2-yl)guanidine is [H]/N=C(\N)N(C#N)C(C)CCC(C)C.
What is the InChIKey of 1-cyano-1-(5-methylhexan-2-yl)guanidine?
The InChIKey is UQQZJYVIMNGFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-7(2)4-5-8(3)13(6-10)9(11)12/h7-8H,4-5H2,1-3H3,(H3,11,12).
What are the key properties of 1-cyano-1-(5-methylhexan-2-yl)guanidine?
1-cyano-1-(5-methylhexan-2-yl)guanidine has a molecular weight of 182.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-(5-methylhexan-2-yl)guanidine is sourced from PubChem (CID 22382737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).