2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine

C13H15N5 — CID 15728623

IUPAC2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine
SMILESCC(C)(C)/N=C(\NC#N)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H15N5/c1-13(2,3)18-12(16-9-15)17-11-6-4-10(8-14)5-7-11/h4-7H,1-3H3,(H2,16,17,18)
InChIKeyVUTFALFOMNJMQI-UHFFFAOYSA-N
MW241.30 g/mol
LogP2.20
Rot. Bonds1

About 2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine

2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine (PubChem CID 15728623) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine
PubChem CID15728623
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine
SMILESCC(C)(C)/N=C(\NC#N)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H15N5/c1-13(2,3)18-12(16-9-15)17-11-6-4-10(8-14)5-7-11/h4-7H,1-3H3,(H2,16,17,18)
InChIKeyVUTFALFOMNJMQI-UHFFFAOYSA-N
XLogP2.20
TPSA84.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

Di-o-tolylguanidine
CID 7333
Guanidine, N,N'-bis(methylphenyl)-
CID 41011
N,N'-Bis-(4-hexyl-phenyl)-guanidine
CID 9821194
N,N'-Bis-(4-butyl-phenyl)-guanidine
CID 10496171
N,N''-Bis(4-ethylphenyl)guanidine
CID 14771671
6,6-Dimethyl-1-(p-tolyl)-1,3,5-triazine-2,4-diamine
CID 309795
1-(4-Cyanophenyl)guanidine
CID 17747914
s-Triazine, 1,2-dihydro-1-(p-butylphenyl)-4,6-diamino-2,2-dimethyl-
CID 78387
6,6-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 427298
N~7~-(2-methylphenyl)-6,8,10-triazaspiro[4.5]deca-6,8-diene-7,9-diamine
CID 1368625
1-(4-Hexylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 10017760
6,6-Dimethyl-1-(4-octylphenyl)-1,3,5-triazine-2,4-diamine
CID 10065177

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine?
The IUPAC name of 2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine (CID 15728623) is 2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine is CC(C)(C)/N=C(\NC#N)Nc1ccc(C#N)cc1.
What is the InChIKey of 2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine?
The InChIKey is VUTFALFOMNJMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-13(2,3)18-12(16-9-15)17-11-6-4-10(8-14)5-7-11/h4-7H,1-3H3,(H2,16,17,18).
What are the key properties of 2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine?
2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine has a molecular weight of 241.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-cyano-3-(4-cyanophenyl)guanidine is sourced from PubChem (CID 15728623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).