5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile

C15H21FN2O — CID 111120315

IUPAC5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile
SMILESCCCCCN(CCO)Cc1ccc(F)cc1C#N
InChIInChI=1S/C15H21FN2O/c1-2-3-4-7-18(8-9-19)12-13-5-6-15(16)10-14(13)11-17/h5-6,10,19H,2-4,7-9,12H2,1H3
InChIKeyZHHXVRIZTLCCSE-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.68
Rot. Bonds8

About 5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile

5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile (PubChem CID 111120315) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile
PubChem CID111120315
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile
SMILESCCCCCN(CCO)Cc1ccc(F)cc1C#N
InChIInChI=1S/C15H21FN2O/c1-2-3-4-7-18(8-9-19)12-13-5-6-15(16)10-14(13)11-17/h5-6,10,19H,2-4,7-9,12H2,1H3
InChIKeyZHHXVRIZTLCCSE-UHFFFAOYSA-N
XLogP2.68
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-4-fluorophenyl)methyl-butylamino]ethanol
CID 60967044
2-[(5-fluoro-2-methylphenyl)methyl-propylamino]ethanol
CID 115970191
2-[(2-chloro-5-fluorophenyl)methyl-propylamino]ethanol
CID 102609322
5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106617979
2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763758
4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide
CID 64765415
2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile
CID 160528574
2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid
CID 107440261
2-[butyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]ethanol
CID 102878570
2-[(2-cyano-5-fluorophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 103760678
2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile
CID 106511586
2-[(4-fluorophenyl)methyl-propylamino]ethanol
CID 783658

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile (CID 111120315) is 5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile is CCCCCN(CCO)Cc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile?
The InChIKey is ZHHXVRIZTLCCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-2-3-4-7-18(8-9-19)12-13-5-6-15(16)10-14(13)11-17/h5-6,10,19H,2-4,7-9,12H2,1H3.
What are the key properties of 5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile?
5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile has a molecular weight of 264.34 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile is sourced from PubChem (CID 111120315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).