2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine

C17H22N4 — CID 10401531

IUPAC2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine
SMILESCC(C)(C)c1ccc(C(N=C(N)N)c2ccncc2)cc1
InChIInChI=1S/C17H22N4/c1-17(2,3)14-6-4-12(5-7-14)15(21-16(18)19)13-8-10-20-11-9-13/h4-11,15H,1-3H3,(H4,18,19,21)
InChIKeyYQJKHFODJBZSAM-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.74
Rot. Bonds3

About 2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine

2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine (PubChem CID 10401531) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine
PubChem CID10401531
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine
SMILESCC(C)(C)c1ccc(C(N=C(N)N)c2ccncc2)cc1
InChIInChI=1S/C17H22N4/c1-17(2,3)14-6-4-12(5-7-14)15(21-16(18)19)13-8-10-20-11-9-13/h4-11,15H,1-3H3,(H4,18,19,21)
InChIKeyYQJKHFODJBZSAM-UHFFFAOYSA-N
XLogP2.74
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.74
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-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine?
The IUPAC name of 2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine (CID 10401531) is 2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine is CC(C)(C)c1ccc(C(N=C(N)N)c2ccncc2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine?
The InChIKey is YQJKHFODJBZSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-17(2,3)14-6-4-12(5-7-14)15(21-16(18)19)13-8-10-20-11-9-13/h4-11,15H,1-3H3,(H4,18,19,21).
What are the key properties of 2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine?
2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine has a molecular weight of 282.39 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)-pyridin-4-ylmethyl]guanidine is sourced from PubChem (CID 10401531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).