3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile

C15H20ClN3O — CID 106617879

IUPAC3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(CCO)CC2CCCN2)c(Cl)c1
InChIInChI=1S/C15H20ClN3O/c16-15-8-12(9-17)3-4-13(15)10-19(6-7-20)11-14-2-1-5-18-14/h3-4,8,14,18,20H,1-2,5-7,10-11H2
InChIKeyFIENVMREEVCCFP-UHFFFAOYSA-N
MW293.80 g/mol
LogP1.76
Rot. Bonds6

About 3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile

3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile (PubChem CID 106617879) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
PubChem CID106617879
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(CCO)CC2CCCN2)c(Cl)c1
InChIInChI=1S/C15H20ClN3O/c16-15-8-12(9-17)3-4-13(15)10-19(6-7-20)11-14-2-1-5-18-14/h3-4,8,14,18,20H,1-2,5-7,10-11H2
InChIKeyFIENVMREEVCCFP-UHFFFAOYSA-N
XLogP1.76
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106617979
N-[(2,4-dichlorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603805
2-[(2,4-difluorophenyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606887
3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635989
3-chloro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106607083
2-[(2-chloro-4-pyridinyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106618047
3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619552
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
CID 106641555
2-chloro-4-cyano-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608125
3-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106607121
2-[(3-cyclopropylphenyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606862

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile (CID 106617879) is 3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile is N#Cc1ccc(CN(CCO)CC2CCCN2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is FIENVMREEVCCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-15-8-12(9-17)3-4-13(15)10-19(6-7-20)11-14-2-1-5-18-14/h3-4,8,14,18,20H,1-2,5-7,10-11H2.
What are the key properties of 3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 293.80 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 106617879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).