1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine

C13H18N4 — CID 3050781

IUPAC1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine
SMILESCCC(C)(C)/N=C(\NC#N)Nc1ccccc1
InChIInChI=1S/C13H18N4/c1-4-13(2,3)17-12(15-10-14)16-11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,16,17)
InChIKeyCTIWEVBJBPCNSD-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.71
Rot. Bonds3

About 1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine

1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine (PubChem CID 3050781) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine.

Molecular Properties

Compound Name1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine
PubChem CID3050781
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine
SMILESCCC(C)(C)/N=C(\NC#N)Nc1ccccc1
InChIInChI=1S/C13H18N4/c1-4-13(2,3)17-12(15-10-14)16-11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,16,17)
InChIKeyCTIWEVBJBPCNSD-UHFFFAOYSA-N
XLogP2.71
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.71
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-2-(2-methylbutan-2-yl)-3-phenylguanidine?
The IUPAC name of 1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine (CID 3050781) is 1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine.
What is the SMILES notation for 1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine?
The canonical SMILES for 1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine is CCC(C)(C)/N=C(\NC#N)Nc1ccccc1.
What is the InChIKey of 1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine?
The InChIKey is CTIWEVBJBPCNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-4-13(2,3)17-12(15-10-14)16-11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine?
1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine has a molecular weight of 230.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(2-methylbutan-2-yl)-3-phenylguanidine is sourced from PubChem (CID 3050781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).