2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide

C8H17N3O — CID 130948576

IUPAC2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide
SMILES[H]/N=C(\N)CN1CC(O)(C(C)C)C1
InChIInChI=1S/C8H17N3O/c1-6(2)8(12)4-11(5-8)3-7(9)10/h6,12H,3-5H2,1-2H3,(H3,9,10)
InChIKeyLKKCGHBXCRTXGL-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.37
Rot. Bonds3

About 2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide

2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide (PubChem CID 130948576) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide.

Molecular Properties

Compound Name2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide
PubChem CID130948576
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide
SMILES[H]/N=C(\N)CN1CC(O)(C(C)C)C1
InChIInChI=1S/C8H17N3O/c1-6(2)8(12)4-11(5-8)3-7(9)10/h6,12H,3-5H2,1-2H3,(H3,9,10)
InChIKeyLKKCGHBXCRTXGL-UHFFFAOYSA-N
XLogP-0.37
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide?
The IUPAC name of 2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide (CID 130948576) is 2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide.
What is the SMILES notation for 2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide?
The canonical SMILES for 2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide is [H]/N=C(\N)CN1CC(O)(C(C)C)C1.
What is the InChIKey of 2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide?
The InChIKey is LKKCGHBXCRTXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-6(2)8(12)4-11(5-8)3-7(9)10/h6,12H,3-5H2,1-2H3,(H3,9,10).
What are the key properties of 2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide?
2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide has a molecular weight of 171.24 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-propan-2-ylazetidin-1-yl)ethanimidamide is sourced from PubChem (CID 130948576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).