1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine

C13H27N3O — CID 103842903

IUPAC1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine
SMILESCCC(CC)(CO)C/N=C(\N)NC1CCCC1
InChIInChI=1S/C13H27N3O/c1-3-13(4-2,10-17)9-15-12(14)16-11-7-5-6-8-11/h11,17H,3-10H2,1-2H3,(H3,14,15,16)
InChIKeyBVIGAFNMMRLZHP-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.63
Rot. Bonds6

About 1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine

1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine (PubChem CID 103842903) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine
PubChem CID103842903
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine
SMILESCCC(CC)(CO)C/N=C(\N)NC1CCCC1
InChIInChI=1S/C13H27N3O/c1-3-13(4-2,10-17)9-15-12(14)16-11-7-5-6-8-11/h11,17H,3-10H2,1-2H3,(H3,14,15,16)
InChIKeyBVIGAFNMMRLZHP-UHFFFAOYSA-N
XLogP1.63
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.63
H-Bond Donors ≤ 53
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 1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine?
The IUPAC name of 1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine (CID 103842903) is 1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine?
The canonical SMILES for 1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine is CCC(CC)(CO)C/N=C(\N)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine?
The InChIKey is BVIGAFNMMRLZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-3-13(4-2,10-17)9-15-12(14)16-11-7-5-6-8-11/h11,17H,3-10H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine?
1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine has a molecular weight of 241.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[2-ethyl-2-(hydroxymethyl)butyl]guanidine is sourced from PubChem (CID 103842903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).