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

C15H20FN3O — CID 106617979

IUPAC5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1CN(CCO)CC1CCCN1
InChIInChI=1S/C15H20FN3O/c16-14-4-3-12(13(8-14)9-17)10-19(6-7-20)11-15-2-1-5-18-15/h3-4,8,15,18,20H,1-2,5-7,10-11H2
InChIKeyBQUOBMGWBYCWIK-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.24
Rot. Bonds6

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

5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile (PubChem CID 106617979) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
PubChem CID106617979
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1CN(CCO)CC1CCCN1
InChIInChI=1S/C15H20FN3O/c16-14-4-3-12(13(8-14)9-17)10-19(6-7-20)11-15-2-1-5-18-15/h3-4,8,15,18,20H,1-2,5-7,10-11H2
InChIKeyBQUOBMGWBYCWIK-UHFFFAOYSA-N
XLogP1.24
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-difluorophenyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606887
4-fluoro-2-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106636161
3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106617879
2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile
CID 106632757
N-[(2-bromo-4-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615968
N-[(2,5-difluorophenyl)methyl]-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106623577
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615580
3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635989
2-[ethyl(piperidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106641641
N-[(2,5-difluorophenyl)methyl]-2-methoxy-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106606335
4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid
CID 106617921
3-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106607121

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile (CID 106617979) is 5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile is N#Cc1cc(F)ccc1CN(CCO)CC1CCCN1.
What is the InChIKey of 5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is BQUOBMGWBYCWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c16-14-4-3-12(13(8-14)9-17)10-19(6-7-20)11-15-2-1-5-18-15/h3-4,8,15,18,20H,1-2,5-7,10-11H2.
What are the key properties of 5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 277.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 106617979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).