4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile

C16H23FN2 — CID 60969380

IUPAC4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile
SMILESCCC(CC)CN(CC)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H23FN2/c1-4-13(5-2)11-19(6-3)12-15-8-7-14(10-18)9-16(15)17/h7-9,13H,4-6,11-12H2,1-3H3
InChIKeyBGALIBPCBVJLNZ-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.96
Rot. Bonds7

About 4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile

4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 60969380) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile
PubChem CID60969380
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile
SMILESCCC(CC)CN(CC)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H23FN2/c1-4-13(5-2)11-19(6-3)12-15-8-7-14(10-18)9-16(15)17/h7-9,13H,4-6,11-12H2,1-3H3
InChIKeyBGALIBPCBVJLNZ-UHFFFAOYSA-N
XLogP3.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
CID 78927351
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
CID 63956998
3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide
CID 81083740
N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide
CID 36797986
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile
CID 54942311
(2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide
CID 61174450
4-[[ethyl-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]methyl]-3-fluorobenzonitrile
CID 47056002
(2R)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylbutanamide
CID 79012793
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methoxypropanamide
CID 112685872

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile (CID 60969380) is 4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile is CCC(CC)CN(CC)Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is BGALIBPCBVJLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2/c1-4-13(5-2)11-19(6-3)12-15-8-7-14(10-18)9-16(15)17/h7-9,13H,4-6,11-12H2,1-3H3.
What are the key properties of 4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile?
4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 262.37 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 60969380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).