3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide

C8H17N3O — CID 61407246

IUPAC3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide
SMILES[H]/N=C(\N)CCN1CCCC1CO
InChIInChI=1S/C8H17N3O/c9-8(10)3-5-11-4-1-2-7(11)6-12/h7,12H,1-6H2,(H3,9,10)
InChIKeyGDURIQMPDDFCJV-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.23
Rot. Bonds4

About 3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide

3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide (PubChem CID 61407246) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide
PubChem CID61407246
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide
SMILES[H]/N=C(\N)CCN1CCCC1CO
InChIInChI=1S/C8H17N3O/c9-8(10)3-5-11-4-1-2-7(11)6-12/h7,12H,1-6H2,(H3,9,10)
InChIKeyGDURIQMPDDFCJV-UHFFFAOYSA-N
XLogP-0.23
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.23
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 3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide?
The IUPAC name of 3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide (CID 61407246) is 3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide?
The canonical SMILES for 3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide is [H]/N=C(\N)CCN1CCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide?
The InChIKey is GDURIQMPDDFCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c9-8(10)3-5-11-4-1-2-7(11)6-12/h7,12H,1-6H2,(H3,9,10).
What are the key properties of 3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide?
3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide has a molecular weight of 171.24 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide is sourced from PubChem (CID 61407246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).