N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide

C14H21N3O2 — CID 102781413

IUPACN'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILESCC1CCN(Cc2ccccc2/C(N)=N/O)C1CO
InChIInChI=1S/C14H21N3O2/c1-10-6-7-17(13(10)9-18)8-11-4-2-3-5-12(11)14(15)16-19/h2-5,10,13,18-19H,6-9H2,1H3,(H2,15,16)
InChIKeyTUPBISSAKMSJMY-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.98
Rot. Bonds4

About N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide

N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 102781413) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID102781413
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILESCC1CCN(Cc2ccccc2/C(N)=N/O)C1CO
InChIInChI=1S/C14H21N3O2/c1-10-6-7-17(13(10)9-18)8-11-4-2-3-5-12(11)14(15)16-19/h2-5,10,13,18-19H,6-9H2,1H3,(H2,15,16)
InChIKeyTUPBISSAKMSJMY-UHFFFAOYSA-N
XLogP0.98
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 61406641
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 82749636
2-[(2-ethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 43266553
[3-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 102788959
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 76975855
N'-hydroxy-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]benzenecarboximidamide
CID 82015571
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
[1-[(2,3-difluorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102787791
2-[(4-tert-butylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76934516
2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 54980628
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 55158359
[1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788246

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 102781413) is N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide is CC1CCN(Cc2ccccc2/C(N)=N/O)C1CO.
What is the InChIKey of N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is TUPBISSAKMSJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-6-7-17(13(10)9-18)8-11-4-2-3-5-12(11)14(15)16-19/h2-5,10,13,18-19H,6-9H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide?
N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 263.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 102781413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).