2-Cyano-1-(2-methylpropyl)-1-propylguanidine

C9H18N4 — CID 20245289

IUPAC2-cyano-1-(2-methylpropyl)-1-propylguanidine
SMILESCCCN(CC(C)C)C(=NC#N)N
InChIInChI=1S/C9H18N4/c1-4-5-13(6-8(2)3)9(11)12-7-10/h8H,4-6H2,1-3H3,(H2,11,12)
InChIKeyIWTSYBJZZVDAMM-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.70
Rot. Bonds5

About 2-Cyano-1-(2-methylpropyl)-1-propylguanidine

2-Cyano-1-(2-methylpropyl)-1-propylguanidine (PubChem CID 20245289) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-cyano-1-(2-methylpropyl)-1-propylguanidine.

Molecular Properties

Compound Name2-Cyano-1-(2-methylpropyl)-1-propylguanidine
PubChem CID20245289
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name2-cyano-1-(2-methylpropyl)-1-propylguanidine
SMILESCCCN(CC(C)C)C(=NC#N)N
InChIInChI=1S/C9H18N4/c1-4-5-13(6-8(2)3)9(11)12-7-10/h8H,4-6H2,1-3H3,(H2,11,12)
InChIKeyIWTSYBJZZVDAMM-UHFFFAOYSA-N
XLogP1.70
TPSA65.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity211

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.70
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-(2-methylpropyl)-1-propylguanidine?
The IUPAC name of 2-Cyano-1-(2-methylpropyl)-1-propylguanidine (CID 20245289) is 2-cyano-1-(2-methylpropyl)-1-propylguanidine.
What is the SMILES notation for 2-Cyano-1-(2-methylpropyl)-1-propylguanidine?
The canonical SMILES for 2-Cyano-1-(2-methylpropyl)-1-propylguanidine is CCCN(CC(C)C)C(=NC#N)N.
What is the InChIKey of 2-Cyano-1-(2-methylpropyl)-1-propylguanidine?
The InChIKey is IWTSYBJZZVDAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-4-5-13(6-8(2)3)9(11)12-7-10/h8H,4-6H2,1-3H3,(H2,11,12).
What are the key properties of 2-Cyano-1-(2-methylpropyl)-1-propylguanidine?
2-Cyano-1-(2-methylpropyl)-1-propylguanidine has a molecular weight of 182.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Cyano-1-(2-methylpropyl)-1-propylguanidine is sourced from PubChem (CID 20245289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).