2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane

C7H17N3O2 — CID 161314405

IUPAC2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane
SMILESC.[H]/N=C(\N)N1CCCC1C(O)O
InChIInChI=1S/C6H13N3O2.CH4/c7-6(8)9-3-1-2-4(9)5(10)11;/h4-5,10-11H,1-3H2,(H3,7,8);1H4
InChIKeyVJHRSDGMHVPILE-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.71
Rot. Bonds1

About 2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane

2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane (PubChem CID 161314405) has the molecular formula C7H17N3O2 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane.

Molecular Properties

Compound Name2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane
PubChem CID161314405
Molecular FormulaC7H17N3O2
Molecular Weight175.23 g/mol
Exact Mass175.13
IUPAC Name2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane
SMILESC.[H]/N=C(\N)N1CCCC1C(O)O
InChIInChI=1S/C6H13N3O2.CH4/c7-6(8)9-3-1-2-4(9)5(10)11;/h4-5,10-11H,1-3H2,(H3,7,8);1H4
InChIKeyVJHRSDGMHVPILE-UHFFFAOYSA-N
XLogP-0.71
TPSA93.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(Hydroxymethyl)pyrrolidine-1-carboximidamide
CID 18435489
2-(Dihydroxymethyl)pyrrolidine-1-carboximidamide
CID 20660162
[1-(Aminomethyl)pyrrolidin-2-yl]methanediol
CID 57935623
[2-(Dihydroxymethyl)pyrrolidin-1-yl]methylazanium
CID 58592433
(2S)-2-(hydroxymethyl)-N-propan-2-ylidenepyrrolidine-1-carboximidamide
CID 142498237
(2S)-2-(hydroxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 142498457
(2R)-2-(hydroxymethyl)-N-propan-2-ylidenepyrrolidine-1-carboximidamide
CID 163809132
(S)-2-(Hydroxymethyl)pyrrolidine-1-carboximidamide
CID 12022521
N'-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboximidamide
CID 76944261
(2R)-N-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboximidamide
CID 94454082
2-(1-Hydroxyethyl)pyrrolidine-1-carboximidamide
CID 121201732
N-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboximidamide
CID 126972151

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane?
The IUPAC name of 2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane (CID 161314405) is 2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane.
What is the SMILES notation for 2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane?
The canonical SMILES for 2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane is C.[H]/N=C(\N)N1CCCC1C(O)O.
What is the InChIKey of 2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane?
The InChIKey is VJHRSDGMHVPILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2.CH4/c7-6(8)9-3-1-2-4(9)5(10)11;/h4-5,10-11H,1-3H2,(H3,7,8);1H4.
What are the key properties of 2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane?
2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane has a molecular weight of 175.23 g/mol, XLogP of -0.71, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxymethyl)pyrrolidine-1-carboximidamide;methane is sourced from PubChem (CID 161314405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).