1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine

C14H20N4 — CID 3050782

IUPAC1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine
SMILESCC(/N=C(\NC#N)Nc1ccccc1)C(C)(C)C
InChIInChI=1S/C14H20N4/c1-11(14(2,3)4)17-13(16-10-15)18-12-8-6-5-7-9-12/h5-9,11H,1-4H3,(H2,16,17,18)
InChIKeyBNIZYODSEJZOIY-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.96
Rot. Bonds2

About 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine

1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine (PubChem CID 3050782) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine.

Molecular Properties

Compound Name1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine
PubChem CID3050782
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine
SMILESCC(/N=C(\NC#N)Nc1ccccc1)C(C)(C)C
InChIInChI=1S/C14H20N4/c1-11(14(2,3)4)17-13(16-10-15)18-12-8-6-5-7-9-12/h5-9,11H,1-4H3,(H2,16,17,18)
InChIKeyBNIZYODSEJZOIY-UHFFFAOYSA-N
XLogP2.96
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.96
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-(3,3-dimethylbutan-2-yl)-3-phenylguanidine?
The IUPAC name of 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine (CID 3050782) is 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine.
What is the SMILES notation for 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine?
The canonical SMILES for 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine is CC(/N=C(\NC#N)Nc1ccccc1)C(C)(C)C.
What is the InChIKey of 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine?
The InChIKey is BNIZYODSEJZOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-11(14(2,3)4)17-13(16-10-15)18-12-8-6-5-7-9-12/h5-9,11H,1-4H3,(H2,16,17,18).
What are the key properties of 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine?
1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine has a molecular weight of 244.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-phenylguanidine is sourced from PubChem (CID 3050782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).