2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine

C15H20N4 — CID 122099503

IUPAC2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC2(C#N)CCC2)c1
InChIInChI=1S/C15H20N4/c1-11-6-12(2)8-13(7-11)19-14(17)18-10-15(9-16)4-3-5-15/h6-8H,3-5,10H2,1-2H3,(H3,17,18,19)
InChIKeyNEKAXHKLENQFQB-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.72
Rot. Bonds3

About 2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine

2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine (PubChem CID 122099503) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine
PubChem CID122099503
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC2(C#N)CCC2)c1
InChIInChI=1S/C15H20N4/c1-11-6-12(2)8-13(7-11)19-14(17)18-10-15(9-16)4-3-5-15/h6-8H,3-5,10H2,1-2H3,(H3,17,18,19)
InChIKeyNEKAXHKLENQFQB-UHFFFAOYSA-N
XLogP2.72
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine?
The IUPAC name of 2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine (CID 122099503) is 2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine?
The canonical SMILES for 2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine is Cc1cc(C)cc(N/C(N)=N/CC2(C#N)CCC2)c1.
What is the InChIKey of 2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine?
The InChIKey is NEKAXHKLENQFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-11-6-12(2)8-13(7-11)19-14(17)18-10-15(9-16)4-3-5-15/h6-8H,3-5,10H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine?
2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine has a molecular weight of 256.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine is sourced from PubChem (CID 122099503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).