2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine

C18H27N3 — CID 130557090

IUPAC2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine
SMILESCC12CCC(C1)C(C)(C)C2N/C(N)=N/Cc1ccccc1
InChIInChI=1S/C18H27N3/c1-17(2)14-9-10-18(3,11-14)15(17)21-16(19)20-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H3,19,20,21)
InChIKeyOLBORZCWKNQDKS-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.31
Rot. Bonds3

About 2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine

2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine (PubChem CID 130557090) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine
PubChem CID130557090
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine
SMILESCC12CCC(C1)C(C)(C)C2N/C(N)=N/Cc1ccccc1
InChIInChI=1S/C18H27N3/c1-17(2)14-9-10-18(3,11-14)15(17)21-16(19)20-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H3,19,20,21)
InChIKeyOLBORZCWKNQDKS-UHFFFAOYSA-N
XLogP3.31
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.31
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-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine?
The IUPAC name of 2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine (CID 130557090) is 2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine.
What is the SMILES notation for 2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine?
The canonical SMILES for 2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine is CC12CCC(C1)C(C)(C)C2N/C(N)=N/Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine?
The InChIKey is OLBORZCWKNQDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-17(2)14-9-10-18(3,11-14)15(17)21-16(19)20-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H3,19,20,21).
What are the key properties of 2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine?
2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine has a molecular weight of 285.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine is sourced from PubChem (CID 130557090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).