2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide

C12H17N3O2 — CID 107930636

IUPAC2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)ccc1N1CC(O)C(O)C1
InChIInChI=1S/C12H17N3O2/c1-7-2-3-9(8(4-7)12(13)14)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-6H2,1H3,(H3,13,14)
InChIKeyVJGHSKTXNACBNA-UHFFFAOYSA-N
MW235.29 g/mol
LogP-0.18
Rot. Bonds2

About 2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide

2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide (PubChem CID 107930636) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide
PubChem CID107930636
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)ccc1N1CC(O)C(O)C1
InChIInChI=1S/C12H17N3O2/c1-7-2-3-9(8(4-7)12(13)14)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-6H2,1H3,(H3,13,14)
InChIKeyVJGHSKTXNACBNA-UHFFFAOYSA-N
XLogP-0.18
TPSA93.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-(3-hydroxypiperidin-1-yl)-5-methylbenzenecarboximidamide
CID 114017272
5-methyl-2-piperidin-1-ylbenzenecarboximidamide
CID 107930307
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107930632
5-methyl-2-(2-methylmorpholin-4-yl)benzenecarboximidamide
CID 107930291
2-(3-methoxypiperidin-1-yl)-5-methylbenzenecarboximidamide
CID 114017311
5-methyl-2-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
CID 107930407
2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 114017234
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide
CID 107930498
2-(2,5-dimethylmorpholin-4-yl)-5-methylbenzenecarboximidamide
CID 107930337
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylbenzenecarboximidamide
CID 113335752
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-methylbenzenecarboximidamide
CID 107930580
5-chloro-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 62493250

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide?
The IUPAC name of 2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide (CID 107930636) is 2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide.
What is the SMILES notation for 2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide?
The canonical SMILES for 2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide is [H]/N=C(\N)c1cc(C)ccc1N1CC(O)C(O)C1.
What is the InChIKey of 2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide?
The InChIKey is VJGHSKTXNACBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7-2-3-9(8(4-7)12(13)14)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-6H2,1H3,(H3,13,14).
What are the key properties of 2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide?
2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide has a molecular weight of 235.29 g/mol, XLogP of -0.18, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide is sourced from PubChem (CID 107930636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).