2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline

C18H22FN3 — CID 89112762

IUPAC2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline
SMILESCc1cc(N)c(F)cc1C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H22FN3/c1-13-9-18(20)17(19)10-16(13)15-4-7-22(8-5-15)12-14-3-2-6-21-11-14/h2-3,6,9-11,15H,4-5,7-8,12,20H2,1H3
InChIKeyKDTVMOLUTJVLLO-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.49
Rot. Bonds3

About 2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline

2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline (PubChem CID 89112762) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline.

Molecular Properties

Compound Name2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline
PubChem CID89112762
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline
SMILESCc1cc(N)c(F)cc1C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H22FN3/c1-13-9-18(20)17(19)10-16(13)15-4-7-22(8-5-15)12-14-3-2-6-21-11-14/h2-3,6,9-11,15H,4-5,7-8,12,20H2,1H3
InChIKeyKDTVMOLUTJVLLO-UHFFFAOYSA-N
XLogP3.49
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.49
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-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 16674606
5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline
CID 69218457
2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanamine;hydrochloride
CID 17245035
3-[[4-(2-methylphenoxy)piperidin-1-yl]methyl]pyridine
CID 56892936
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 141455734
3-[[4-[(3S)-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]methyl]pyridine
CID 42293192
1-(pyridin-3-ylmethyl)piperidine-4-carbaldehyde
CID 42556102
N-(4-methylphenyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 4040204
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-benzyl-4-(2,5-dimethylphenyl)piperidine
CID 130137270
2-(2,3-dimethylimidazol-4-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazine
CID 110130910

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline?
The IUPAC name of 2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline (CID 89112762) is 2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline.
What is the SMILES notation for 2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline?
The canonical SMILES for 2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline is Cc1cc(N)c(F)cc1C1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline?
The InChIKey is KDTVMOLUTJVLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3/c1-13-9-18(20)17(19)10-16(13)15-4-7-22(8-5-15)12-14-3-2-6-21-11-14/h2-3,6,9-11,15H,4-5,7-8,12,20H2,1H3.
What are the key properties of 2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline?
2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline has a molecular weight of 299.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]aniline is sourced from PubChem (CID 89112762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).