3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline

C15H22FN3 — CID 64768274

IUPAC3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
SMILESNc1ccc(CN2CCC(N3CCCC3)C2)c(F)c1
InChIInChI=1S/C15H22FN3/c16-15-9-13(17)4-3-12(15)10-18-8-5-14(11-18)19-6-1-2-7-19/h3-4,9,14H,1-2,5-8,10-11,17H2
InChIKeyZAFYOPIFIDDTOP-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.08
Rot. Bonds3

About 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline

3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline (PubChem CID 64768274) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
PubChem CID64768274
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
SMILESNc1ccc(CN2CCC(N3CCCC3)C2)c(F)c1
InChIInChI=1S/C15H22FN3/c16-15-9-13(17)4-3-12(15)10-18-8-5-14(11-18)19-6-1-2-7-19/h3-4,9,14H,1-2,5-8,10-11,17H2
InChIKeyZAFYOPIFIDDTOP-UHFFFAOYSA-N
XLogP2.08
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.08
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

3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 63171631
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169839
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531304
4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline
CID 64768462
[5-fluoro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 63289543
4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 79583365
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
CID 64769448
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline
CID 79931916
4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531473
(1S)-1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-fluorophenyl]ethanamine
CID 89490119
5-fluoro-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 63291070
2-[(2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234263

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline (CID 64768274) is 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline is Nc1ccc(CN2CCC(N3CCCC3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The InChIKey is ZAFYOPIFIDDTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c16-15-9-13(17)4-3-12(15)10-18-8-5-14(11-18)19-6-1-2-7-19/h3-4,9,14H,1-2,5-8,10-11,17H2.
What are the key properties of 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline?
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline has a molecular weight of 263.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 64768274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).