4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile

C15H21FN2O — CID 110028651

IUPAC4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
SMILESCCC(CCO)CNC(C)c1ccc(C#N)cc1F
InChIInChI=1S/C15H21FN2O/c1-3-12(6-7-19)10-18-11(2)14-5-4-13(9-17)8-15(14)16/h4-5,8,11-12,18-19H,3,6-7,10H2,1-2H3
InChIKeyJAUBJXZWACHURU-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.76
Rot. Bonds7

About 4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile

4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile (PubChem CID 110028651) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
PubChem CID110028651
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
SMILESCCC(CCO)CNC(C)c1ccc(C#N)cc1F
InChIInChI=1S/C15H21FN2O/c1-3-12(6-7-19)10-18-11(2)14-5-4-13(9-17)8-15(14)16/h4-5,8,11-12,18-19H,3,6-7,10H2,1-2H3
InChIKeyJAUBJXZWACHURU-UHFFFAOYSA-N
XLogP2.76
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028645
3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile
CID 110028608
3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 110028593
N-[1-(2,4-difluorophenyl)ethyl]-2-ethylhexan-1-amine
CID 43103346
4-[1-(2,4-difluorophenyl)ethylamino]-3-methylbutan-1-ol
CID 66092240
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028596
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 82713076
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile
CID 110028632
3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 102816897

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile (CID 110028651) is 4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile is CCC(CCO)CNC(C)c1ccc(C#N)cc1F.
What is the InChIKey of 4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile?
The InChIKey is JAUBJXZWACHURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-3-12(6-7-19)10-18-11(2)14-5-4-13(9-17)8-15(14)16/h4-5,8,11-12,18-19H,3,6-7,10H2,1-2H3.
What are the key properties of 4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile?
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile has a molecular weight of 264.34 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 110028651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).