3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide

C13H19N3O2 — CID 64571235

IUPAC3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
SMILESCOCC1CCN(c2ccc(C(N)=O)cc2N)C1
InChIInChI=1S/C13H19N3O2/c1-18-8-9-4-5-16(7-9)12-3-2-10(13(15)17)6-11(12)14/h2-3,6,9H,4-5,7-8,14H2,1H3,(H2,15,17)
InChIKeyFSHSEIUAKDUBTK-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.84
Rot. Bonds4

About 3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide

3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide (PubChem CID 64571235) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
PubChem CID64571235
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
SMILESCOCC1CCN(c2ccc(C(N)=O)cc2N)C1
InChIInChI=1S/C13H19N3O2/c1-18-8-9-4-5-16(7-9)12-3-2-10(13(15)17)6-11(12)14/h2-3,6,9H,4-5,7-8,14H2,1H3,(H2,15,17)
InChIKeyFSHSEIUAKDUBTK-UHFFFAOYSA-N
XLogP0.84
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
CID 82999420
3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide
CID 103530522
ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate
CID 106588291
1-[3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 64599153
ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
CID 114799438
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 64598678
3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 77048364
3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 64598339
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide
CID 63092289
3-bromo-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 82799530
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide?
The IUPAC name of 3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide (CID 64571235) is 3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide?
The canonical SMILES for 3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide is COCC1CCN(c2ccc(C(N)=O)cc2N)C1.
What is the InChIKey of 3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide?
The InChIKey is FSHSEIUAKDUBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-18-8-9-4-5-16(7-9)12-3-2-10(13(15)17)6-11(12)14/h2-3,6,9H,4-5,7-8,14H2,1H3,(H2,15,17).
What are the key properties of 3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide?
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide has a molecular weight of 249.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 64571235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).