2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine

C9H19N3O — CID 66006817

IUPAC2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1CC(O)C1
InChIInChI=1S/C9H19N3O/c1-6(2)12-9(10)11-5-7-3-8(13)4-7/h6-8,13H,3-5H2,1-2H3,(H3,10,11,12)
InChIKeyXSKJTQMXEJZFAU-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.07
Rot. Bonds3

About 2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine

2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine (PubChem CID 66006817) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine
PubChem CID66006817
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1CC(O)C1
InChIInChI=1S/C9H19N3O/c1-6(2)12-9(10)11-5-7-3-8(13)4-7/h6-8,13H,3-5H2,1-2H3,(H3,10,11,12)
InChIKeyXSKJTQMXEJZFAU-UHFFFAOYSA-N
XLogP0.07
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.07
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-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine (CID 66006817) is 2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CC1CC(O)C1.
What is the InChIKey of 2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine?
The InChIKey is XSKJTQMXEJZFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O/c1-6(2)12-9(10)11-5-7-3-8(13)4-7/h6-8,13H,3-5H2,1-2H3,(H3,10,11,12).
What are the key properties of 2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine?
2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine has a molecular weight of 185.27 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxycyclobutyl)methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 66006817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).