3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide

C15H22FN3O — CID 62468640

IUPAC3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCCC2CCCO)c(F)c1
InChIInChI=1S/C15H22FN3O/c16-14-9-11(15(17)18)5-6-12(14)10-19-7-1-3-13(19)4-2-8-20/h5-6,9,13,20H,1-4,7-8,10H2,(H3,17,18)
InChIKeyBKCDPYWQJZMPNN-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.85
Rot. Bonds6

About 3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide

3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 62468640) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID62468640
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCCC2CCCO)c(F)c1
InChIInChI=1S/C15H22FN3O/c16-14-9-11(15(17)18)5-6-12(14)10-19-7-1-3-13(19)4-2-8-20/h5-6,9,13,20H,1-4,7-8,10H2,(H3,17,18)
InChIKeyBKCDPYWQJZMPNN-UHFFFAOYSA-N
XLogP1.85
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.85
H-Bond Donors ≤ 53
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

4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 62469516
3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 81293355
3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide
CID 66261343
3-[1-[(2-amino-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 64769785
3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666223
3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 55130589
3-fluoro-4-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 43658248
5-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-2-methoxybenzenecarboximidamide
CID 65340327
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3-fluorobenzenecarboximidamide
CID 79188251
3-[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 65321407
1-(3,4-difluorophenyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 62466886
5-fluoro-2-[(2-propylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 83055936

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 62468640) is 3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCCC2CCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is BKCDPYWQJZMPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c16-14-9-11(15(17)18)5-6-12(14)10-19-7-1-3-13(19)4-2-8-20/h5-6,9,13,20H,1-4,7-8,10H2,(H3,17,18).
What are the key properties of 3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 279.36 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 62468640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).