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

C17H25FN2O — CID 110028645

IUPAC4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
SMILESCCC(CC)(CCO)CNC(C)c1ccc(C#N)cc1F
InChIInChI=1S/C17H25FN2O/c1-4-17(5-2,8-9-21)12-20-13(3)15-7-6-14(11-19)10-16(15)18/h6-7,10,13,20-21H,4-5,8-9,12H2,1-3H3
InChIKeyDVYSLQRVTWULPX-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.54
Rot. Bonds8

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

4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile (PubChem CID 110028645) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
PubChem CID110028645
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
SMILESCCC(CC)(CCO)CNC(C)c1ccc(C#N)cc1F
InChIInChI=1S/C17H25FN2O/c1-4-17(5-2,8-9-21)12-20-13(3)15-7-6-14(11-19)10-16(15)18/h6-7,10,13,20-21H,4-5,8-9,12H2,1-3H3
InChIKeyDVYSLQRVTWULPX-UHFFFAOYSA-N
XLogP3.54
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile
CID 110028608
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 110028593
3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile
CID 110028647
3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile
CID 110028632
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028596
2-[[1-(2,5-difluoro-4-methylphenyl)ethylamino]methyl]-2-ethylbutan-1-ol
CID 106251865
4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028663
4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile
CID 86814917
3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 113278201
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile (CID 110028645) is 4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile is CCC(CC)(CCO)CNC(C)c1ccc(C#N)cc1F.
What is the InChIKey of 4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile?
The InChIKey is DVYSLQRVTWULPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-4-17(5-2,8-9-21)12-20-13(3)15-7-6-14(11-19)10-16(15)18/h6-7,10,13,20-21H,4-5,8-9,12H2,1-3H3.
What are the key properties of 4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile?
4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile has a molecular weight of 292.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 110028645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).