2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine

C12H25N3O — CID 122096412

IUPAC2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1(O)CCCC1(C)C
InChIInChI=1S/C12H25N3O/c1-9(2)15-10(13)14-8-12(16)7-5-6-11(12,3)4/h9,16H,5-8H2,1-4H3,(H3,13,14,15)
InChIKeyWJJURCGIKMYRNV-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.24
Rot. Bonds3

About 2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine

2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine (PubChem CID 122096412) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine
PubChem CID122096412
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1(O)CCCC1(C)C
InChIInChI=1S/C12H25N3O/c1-9(2)15-10(13)14-8-12(16)7-5-6-11(12,3)4/h9,16H,5-8H2,1-4H3,(H3,13,14,15)
InChIKeyWJJURCGIKMYRNV-UHFFFAOYSA-N
XLogP1.24
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.24
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-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine (CID 122096412) is 2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CC1(O)CCCC1(C)C.
What is the InChIKey of 2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine?
The InChIKey is WJJURCGIKMYRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-9(2)15-10(13)14-8-12(16)7-5-6-11(12,3)4/h9,16H,5-8H2,1-4H3,(H3,13,14,15).
What are the key properties of 2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine?
2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine has a molecular weight of 227.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-2,2-dimethylcyclopentyl)methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 122096412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).