3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile

C16H16FN3 — CID 82738847

IUPAC3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile
SMILESCCc1cccnc1CNCc1cc(F)cc(C#N)c1
InChIInChI=1S/C16H16FN3/c1-2-14-4-3-5-20-16(14)11-19-10-13-6-12(9-18)7-15(17)8-13/h3-8,19H,2,10-11H2,1H3
InChIKeyQJFABNQXRLNNBA-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.94
Rot. Bonds5

About 3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile

3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile (PubChem CID 82738847) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile
PubChem CID82738847
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile
SMILESCCc1cccnc1CNCc1cc(F)cc(C#N)c1
InChIInChI=1S/C16H16FN3/c1-2-14-4-3-5-20-16(14)11-19-10-13-6-12(9-18)7-15(17)8-13/h3-8,19H,2,10-11H2,1H3
InChIKeyQJFABNQXRLNNBA-UHFFFAOYSA-N
XLogP2.94
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3-ethyl-2-pyridinyl)methylamino]methyl]pyridine-2-carbonitrile
CID 82738010
1-(3,5-dimethylphenyl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine
CID 82731760
1-(4-chloro-3-fluorophenyl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine
CID 82732090
4-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787782
N-[(3-ethyl-2-pyridinyl)methyl]-1-(5-methyl-3-pyridinyl)methanamine
CID 102881002
3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 114331852
N-[(3-ethyl-2-pyridinyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 82732935
3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 106261671
N-[(3-ethyl-2-pyridinyl)methyl]-1-pyrazin-2-ylmethanamine
CID 82733194
3-fluoro-5-[(octylamino)methyl]benzonitrile
CID 115567687
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine
CID 82731707
N-[(3-ethyl-2-pyridinyl)methyl]-1-(3-propan-2-yloxyphenyl)methanamine
CID 82732206

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile (CID 82738847) is 3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile is CCc1cccnc1CNCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile?
The InChIKey is QJFABNQXRLNNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-2-14-4-3-5-20-16(14)11-19-10-13-6-12(9-18)7-15(17)8-13/h3-8,19H,2,10-11H2,1H3.
What are the key properties of 3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile?
3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile has a molecular weight of 269.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 82738847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).