2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile

C17H17FN2 — CID 103760548

IUPAC2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile
SMILESCCN(Cc1ccccc1)Cc1cc(F)ccc1C#N
InChIInChI=1S/C17H17FN2/c1-2-20(12-14-6-4-3-5-7-14)13-16-10-17(18)9-8-15(16)11-19/h3-10H,2,12-13H2,1H3
InChIKeyPZXBNDWMIAJLSJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.72
Rot. Bonds5

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

2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile (PubChem CID 103760548) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile
PubChem CID103760548
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile
SMILESCCN(Cc1ccccc1)Cc1cc(F)ccc1C#N
InChIInChI=1S/C17H17FN2/c1-2-20(12-14-6-4-3-5-7-14)13-16-10-17(18)9-8-15(16)11-19/h3-10H,2,12-13H2,1H3
InChIKeyPZXBNDWMIAJLSJ-UHFFFAOYSA-N
XLogP3.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 51110440
2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760707
2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile
CID 103760606
2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile
CID 106511586
2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile
CID 79661502
2-[(N-ethyl-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107902818
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-[(N-butylanilino)methyl]-4-fluorobenzonitrile
CID 107902866
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile
CID 106632757
2-[(2-cyano-5-fluorophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 103760678
2-[3-[[benzyl(ethyl)amino]methyl]phenyl]acetonitrile
CID 82135629

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile (CID 103760548) is 2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile is CCN(Cc1ccccc1)Cc1cc(F)ccc1C#N.
What is the InChIKey of 2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile?
The InChIKey is PZXBNDWMIAJLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2/c1-2-20(12-14-6-4-3-5-7-14)13-16-10-17(18)9-8-15(16)11-19/h3-10H,2,12-13H2,1H3.
What are the key properties of 2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile?
2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile has a molecular weight of 268.34 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103760548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).