2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile

C16H22FN3 — CID 106632757

IUPAC2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile
SMILESCCN(Cc1cc(F)ccc1C#N)CC1CCCCN1
InChIInChI=1S/C16H22FN3/c1-2-20(12-16-5-3-4-8-19-16)11-14-9-15(17)7-6-13(14)10-18/h6-7,9,16,19H,2-5,8,11-12H2,1H3
InChIKeyQTHMNLVKUAVEJV-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.66
Rot. Bonds5

About 2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile

2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile (PubChem CID 106632757) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile
PubChem CID106632757
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile
SMILESCCN(Cc1cc(F)ccc1C#N)CC1CCCCN1
InChIInChI=1S/C16H22FN3/c1-2-20(12-16-5-3-4-8-19-16)11-14-9-15(17)7-6-13(14)10-18/h6-7,9,16,19H,2-5,8,11-12H2,1H3
InChIKeyQTHMNLVKUAVEJV-UHFFFAOYSA-N
XLogP2.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106636161
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106614885
N-[(2,5-difluorophenyl)methyl]-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106623577
2-[ethyl(piperidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106641641
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603362
5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106617979
3-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-5-fluorobenzonitrile
CID 106614926
N-[(2-fluoro-3-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)ethanamine
CID 106632656
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615580
3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635989
N-ethyl-N-[[(2S)-piperidin-2-yl]methyl]ethanamine
CID 6999827
N-[(2-bromo-4-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615968

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile (CID 106632757) is 2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile is CCN(Cc1cc(F)ccc1C#N)CC1CCCCN1.
What is the InChIKey of 2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile?
The InChIKey is QTHMNLVKUAVEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-2-20(12-16-5-3-4-8-19-16)11-14-9-15(17)7-6-13(14)10-18/h6-7,9,16,19H,2-5,8,11-12H2,1H3.
What are the key properties of 2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile?
2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile has a molecular weight of 275.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 106632757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).