2-cyano-1,1-bis(3-methylbutyl)guanidine

C12H24N4 — CID 88726763

IUPAC2-cyano-1,1-bis(3-methylbutyl)guanidine
SMILESCC(C)CCN(CCC(C)C)/C(N)=N/C#N
InChIInChI=1S/C12H24N4/c1-10(2)5-7-16(8-6-11(3)4)12(14)15-9-13/h10-11H,5-8H2,1-4H3,(H2,14,15)
InChIKeyJWXSMXLVCRGNIY-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.18
Rot. Bonds6

About 2-cyano-1,1-bis(3-methylbutyl)guanidine

2-cyano-1,1-bis(3-methylbutyl)guanidine (PubChem CID 88726763) has the molecular formula C12H24N4 and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-cyano-1,1-bis(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-cyano-1,1-bis(3-methylbutyl)guanidine
PubChem CID88726763
Molecular FormulaC12H24N4
Molecular Weight224.35 g/mol
Exact Mass224.20
IUPAC Name2-cyano-1,1-bis(3-methylbutyl)guanidine
SMILESCC(C)CCN(CCC(C)C)/C(N)=N/C#N
InChIInChI=1S/C12H24N4/c1-10(2)5-7-16(8-6-11(3)4)12(14)15-9-13/h10-11H,5-8H2,1-4H3,(H2,14,15)
InChIKeyJWXSMXLVCRGNIY-UHFFFAOYSA-N
XLogP2.18
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 2-cyano-1,1-bis(3-methylbutyl)guanidine?
The IUPAC name of 2-cyano-1,1-bis(3-methylbutyl)guanidine (CID 88726763) is 2-cyano-1,1-bis(3-methylbutyl)guanidine.
What is the SMILES notation for 2-cyano-1,1-bis(3-methylbutyl)guanidine?
The canonical SMILES for 2-cyano-1,1-bis(3-methylbutyl)guanidine is CC(C)CCN(CCC(C)C)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1,1-bis(3-methylbutyl)guanidine?
The InChIKey is JWXSMXLVCRGNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4/c1-10(2)5-7-16(8-6-11(3)4)12(14)15-9-13/h10-11H,5-8H2,1-4H3,(H2,14,15).
What are the key properties of 2-cyano-1,1-bis(3-methylbutyl)guanidine?
2-cyano-1,1-bis(3-methylbutyl)guanidine has a molecular weight of 224.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1,1-bis(3-methylbutyl)guanidine is sourced from PubChem (CID 88726763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).