3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide

C13H18FN3O — CID 113284506

IUPAC3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide
SMILESNCC1CCCN1Cc1cc(C(N)=O)ccc1F
InChIInChI=1S/C13H18FN3O/c14-12-4-3-9(13(16)18)6-10(12)8-17-5-1-2-11(17)7-15/h3-4,6,11H,1-2,5,7-8,15H2,(H2,16,18)
InChIKeyXFPUUUKXJYVQFN-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.85
Rot. Bonds4

About 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide

3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide (PubChem CID 113284506) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide
PubChem CID113284506
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide
SMILESNCC1CCCN1Cc1cc(C(N)=O)ccc1F
InChIInChI=1S/C13H18FN3O/c14-12-4-3-9(13(16)18)6-10(12)8-17-5-1-2-11(17)7-15/h3-4,6,11H,1-2,5,7-8,15H2,(H2,16,18)
InChIKeyXFPUUUKXJYVQFN-UHFFFAOYSA-N
XLogP0.85
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide 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-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-4-fluorobenzamide
CID 103353216
3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide
CID 66261343
[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 43187006
4-fluoro-3-[(2-propylpiperidin-1-yl)methyl]benzohydrazide
CID 107458723
4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 62469516
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067272
methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride
CID 120841858
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926963
4-fluoro-3-(piperazin-1-ylmethyl)benzamide
CID 24701378
1-[(4-carbamoyl-2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43441046

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide?
The IUPAC name of 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide (CID 113284506) is 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide is NCC1CCCN1Cc1cc(C(N)=O)ccc1F.
What is the InChIKey of 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide?
The InChIKey is XFPUUUKXJYVQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c14-12-4-3-9(13(16)18)6-10(12)8-17-5-1-2-11(17)7-15/h3-4,6,11H,1-2,5,7-8,15H2,(H2,16,18).
What are the key properties of 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide?
3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide has a molecular weight of 251.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 113284506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).