3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline

C13H19FN2O — CID 112646194

IUPAC3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
SMILESCOCC1CCN(Cc2cc(N)cc(F)c2)C1
InChIInChI=1S/C13H19FN2O/c1-17-9-10-2-3-16(7-10)8-11-4-12(14)6-13(15)5-11/h4-6,10H,2-3,7-9,15H2,1H3
InChIKeyJHPOYSKIMHWXBN-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.88
Rot. Bonds4

About 3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline

3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline (PubChem CID 112646194) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
PubChem CID112646194
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
SMILESCOCC1CCN(Cc2cc(N)cc(F)c2)C1
InChIInChI=1S/C13H19FN2O/c1-17-9-10-2-3-16(7-10)8-11-4-12(14)6-13(15)5-11/h4-6,10H,2-3,7-9,15H2,1H3
InChIKeyJHPOYSKIMHWXBN-UHFFFAOYSA-N
XLogP1.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-amino-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 112646139
3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106589648
[5-fluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methanamine
CID 64570029
2-chloro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 64569738
3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 106588441
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646168
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646026
2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 64570821
3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 112646142
1-[[3-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]pyrazole
CID 99937518
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline?
The IUPAC name of 3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline (CID 112646194) is 3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline is COCC1CCN(Cc2cc(N)cc(F)c2)C1.
What is the InChIKey of 3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline?
The InChIKey is JHPOYSKIMHWXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-17-9-10-2-3-16(7-10)8-11-4-12(14)6-13(15)5-11/h4-6,10H,2-3,7-9,15H2,1H3.
What are the key properties of 3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline?
3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline has a molecular weight of 238.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline is sourced from PubChem (CID 112646194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).