2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide

C14H21N3O — CID 64599345

IUPAC2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN1CCC(COC)C1
InChIInChI=1S/C14H21N3O/c1-18-10-11-6-7-17(8-11)9-12-4-2-3-5-13(12)14(15)16/h2-5,11H,6-10H2,1H3,(H3,15,16)
InChIKeyPTMCZAIUOXCFDD-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.44
Rot. Bonds5

About 2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide

2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 64599345) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID64599345
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN1CCC(COC)C1
InChIInChI=1S/C14H21N3O/c1-18-10-11-6-7-17(8-11)9-12-4-2-3-5-13(12)14(15)16/h2-5,11H,6-10H2,1H3,(H3,15,16)
InChIKeyPTMCZAIUOXCFDD-UHFFFAOYSA-N
XLogP1.44
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.44
H-Bond Donors ≤ 52
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

2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43590347
2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 64570821
N'-hydroxy-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 106587061
2-[(3,5-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708467
N-[[2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]cyclopropanamine
CID 64583192
2-[(2-methylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 60974617
2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 107117747
2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 24705262
(3S)-1-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 99930436
2-[3-(methoxymethyl)pyrrolidin-1-yl]quinoline-3-carboximidamide
CID 64597728
methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
CID 82957081
[2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]methanamine
CID 114199079

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 64599345) is 2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1CN1CCC(COC)C1.
What is the InChIKey of 2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is PTMCZAIUOXCFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-18-10-11-6-7-17(8-11)9-12-4-2-3-5-13(12)14(15)16/h2-5,11H,6-10H2,1H3,(H3,15,16).
What are the key properties of 2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 247.34 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 64599345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).