3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide

C13H19N3O2 — CID 82988577

IUPAC3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCCC2CO)c(N)c1
InChIInChI=1S/C13H19N3O2/c1-15-13(18)9-4-5-12(11(14)7-9)16-6-2-3-10(16)8-17/h4-5,7,10,17H,2-3,6,8,14H2,1H3,(H,15,18)
InChIKeyBKUNKBWILXECOY-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.59
Rot. Bonds3

About 3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide

3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide (PubChem CID 82988577) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
PubChem CID82988577
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CCCC2CO)c(N)c1
InChIInChI=1S/C13H19N3O2/c1-15-13(18)9-4-5-12(11(14)7-9)16-6-2-3-10(16)8-17/h4-5,7,10,17H,2-3,6,8,14H2,1H3,(H,15,18)
InChIKeyBKUNKBWILXECOY-UHFFFAOYSA-N
XLogP0.59
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide
CID 116633969
4-amino-3-[2-(hydroxymethyl)piperidin-1-yl]-N-methylbenzamide
CID 63357388
3-amino-N-methyl-4-(2-methylpyrrolidin-1-yl)benzamide
CID 82989332
3-amino-N-ethyl-4-(2-ethylpyrrolidin-1-yl)benzamide
CID 83000265
4-amino-N-ethyl-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 63360665
3-amino-4-(3-ethylmorpholin-4-yl)-N-methylbenzamide
CID 82989331
methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate
CID 62889597
3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-N-methylbenzamide
CID 82999726
3-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N-methylbenzamide
CID 82992382
3-amino-N-methyl-4-(4-propan-2-ylazepan-1-yl)benzamide
CID 82992166
3-amino-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 82991531
1-[2-amino-5-(methylcarbamoyl)phenyl]-N-methylpyrrolidine-2-carboxamide
CID 63357045

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide?
The IUPAC name of 3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide (CID 82988577) is 3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide?
The canonical SMILES for 3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide is CNC(=O)c1ccc(N2CCCC2CO)c(N)c1.
What is the InChIKey of 3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide?
The InChIKey is BKUNKBWILXECOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15-13(18)9-4-5-12(11(14)7-9)16-6-2-3-10(16)8-17/h4-5,7,10,17H,2-3,6,8,14H2,1H3,(H,15,18).
What are the key properties of 3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide?
3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide has a molecular weight of 249.31 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 82988577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).