3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide

C9H19N3O — CID 112625795

IUPAC3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide
SMILES[H]/N=C(\N)CC(C)N1CCC(CO)C1
InChIInChI=1S/C9H19N3O/c1-7(4-9(10)11)12-3-2-8(5-12)6-13/h7-8,13H,2-6H2,1H3,(H3,10,11)
InChIKeyJVXAYOUSIMXJQB-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.02
Rot. Bonds4

About 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide

3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide (PubChem CID 112625795) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide
PubChem CID112625795
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide
SMILES[H]/N=C(\N)CC(C)N1CCC(CO)C1
InChIInChI=1S/C9H19N3O/c1-7(4-9(10)11)12-3-2-8(5-12)6-13/h7-8,13H,2-6H2,1H3,(H3,10,11)
InChIKeyJVXAYOUSIMXJQB-UHFFFAOYSA-N
XLogP0.02
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.02
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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Related Compounds

3,3,3-Trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 103370812
3-[3-Hydroxypropyl(propan-2-yl)amino]-2-methylpropanimidamide
CID 61581427
3-[3-Hydroxypropyl(propan-2-yl)amino]butanimidamide
CID 61581458
3-[Oxolan-3-ylmethyl(propan-2-yl)amino]propanimidamide
CID 61585424
3-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-2-methylpropanimidamide
CID 62468814
3-[Methyl(oxolan-3-ylmethyl)amino]butanimidamide
CID 63224657
3-[3-(Methoxymethyl)pyrrolidin-1-yl]-2-methylpropanimidamide
CID 64599142
2-[3-(Methoxymethyl)pyrrolidin-1-yl]propanimidamide
CID 64599145
3-[3-(Methoxymethyl)pyrrolidin-1-yl]pentanimidamide
CID 64599549
4-[3-(Methoxymethyl)pyrrolidin-1-yl]butanimidamide
CID 64599550
3-[3-(Methoxymethyl)pyrrolidin-1-yl]butanimidamide
CID 64599754
2-[3-(Methoxymethyl)pyrrolidin-1-yl]butanimidamide
CID 64599756

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide?
The IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide (CID 112625795) is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide.
What is the SMILES notation for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide?
The canonical SMILES for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide is [H]/N=C(\N)CC(C)N1CCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide?
The InChIKey is JVXAYOUSIMXJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O/c1-7(4-9(10)11)12-3-2-8(5-12)6-13/h7-8,13H,2-6H2,1H3,(H3,10,11).
What are the key properties of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide?
3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide has a molecular weight of 185.27 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide is sourced from PubChem (CID 112625795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).