2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine

C12H25N3O — CID 62522502

IUPAC2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine
SMILESCCC(CC)(CO)N/C(N)=N/C1CCCC1
InChIInChI=1S/C12H25N3O/c1-3-12(4-2,9-16)15-11(13)14-10-7-5-6-8-10/h10,16H,3-9H2,1-2H3,(H3,13,14,15)
InChIKeyDXRFCNYMGDESJE-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.38
Rot. Bonds5

About 2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine

2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine (PubChem CID 62522502) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine.

Molecular Properties

Compound Name2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine
PubChem CID62522502
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine
SMILESCCC(CC)(CO)N/C(N)=N/C1CCCC1
InChIInChI=1S/C12H25N3O/c1-3-12(4-2,9-16)15-11(13)14-10-7-5-6-8-10/h10,16H,3-9H2,1-2H3,(H3,13,14,15)
InChIKeyDXRFCNYMGDESJE-UHFFFAOYSA-N
XLogP1.38
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.38
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 2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine?
The IUPAC name of 2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine (CID 62522502) is 2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine.
What is the SMILES notation for 2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine?
The canonical SMILES for 2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine is CCC(CC)(CO)N/C(N)=N/C1CCCC1.
What is the InChIKey of 2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine?
The InChIKey is DXRFCNYMGDESJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-3-12(4-2,9-16)15-11(13)14-10-7-5-6-8-10/h10,16H,3-9H2,1-2H3,(H3,13,14,15).
What are the key properties of 2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine?
2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine has a molecular weight of 227.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[3-(hydroxymethyl)pentan-3-yl]guanidine is sourced from PubChem (CID 62522502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).