2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine

C13H27N3 — CID 62362276

IUPAC2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine
SMILESCCC(CC)N(C)/C(N)=N/C1CCCCC1
InChIInChI=1S/C13H27N3/c1-4-12(5-2)16(3)13(14)15-11-9-7-6-8-10-11/h11-12H,4-10H2,1-3H3,(H2,14,15)
InChIKeyCPSDKDYSVRVMLA-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.75
Rot. Bonds4

About 2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine

2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine (PubChem CID 62362276) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine.

Molecular Properties

Compound Name2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine
PubChem CID62362276
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine
SMILESCCC(CC)N(C)/C(N)=N/C1CCCCC1
InChIInChI=1S/C13H27N3/c1-4-12(5-2)16(3)13(14)15-11-9-7-6-8-10-11/h11-12H,4-10H2,1-3H3,(H2,14,15)
InChIKeyCPSDKDYSVRVMLA-UHFFFAOYSA-N
XLogP2.75
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-cyclohexyl-1-methyl-1-pentan-3-ylguanidine?
The IUPAC name of 2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine (CID 62362276) is 2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine.
What is the SMILES notation for 2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine?
The canonical SMILES for 2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine is CCC(CC)N(C)/C(N)=N/C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine?
The InChIKey is CPSDKDYSVRVMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-4-12(5-2)16(3)13(14)15-11-9-7-6-8-10-11/h11-12H,4-10H2,1-3H3,(H2,14,15).
What are the key properties of 2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine?
2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine has a molecular weight of 225.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-methyl-1-pentan-3-ylguanidine is sourced from PubChem (CID 62362276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).