2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine

C18H23N3 — CID 71667277

IUPAC2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine
SMILESCC(C)(C)c1ccc(-c2ccc(CN=C(N)N)cc2)cc1
InChIInChI=1S/C18H23N3/c1-18(2,3)16-10-8-15(9-11-16)14-6-4-13(5-7-14)12-21-17(19)20/h4-11H,12H2,1-3H3,(H4,19,20,21)
InChIKeyVRFNNVATGVYLBJ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.42
Rot. Bonds3

About 2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine

2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine (PubChem CID 71667277) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine
PubChem CID71667277
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine
SMILESCC(C)(C)c1ccc(-c2ccc(CN=C(N)N)cc2)cc1
InChIInChI=1S/C18H23N3/c1-18(2,3)16-10-8-15(9-11-16)14-6-4-13(5-7-14)12-21-17(19)20/h4-11H,12H2,1-3H3,(H4,19,20,21)
InChIKeyVRFNNVATGVYLBJ-UHFFFAOYSA-N
XLogP3.42
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(4-tert-butylphenyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine (CID 71667277) is 2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine is CC(C)(C)c1ccc(-c2ccc(CN=C(N)N)cc2)cc1.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine?
The InChIKey is VRFNNVATGVYLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-18(2,3)16-10-8-15(9-11-16)14-6-4-13(5-7-14)12-21-17(19)20/h4-11H,12H2,1-3H3,(H4,19,20,21).
What are the key properties of 2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine?
2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine has a molecular weight of 281.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-tert-butylphenyl)phenyl]methyl]guanidine is sourced from PubChem (CID 71667277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).