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

C13H11ClN2O — CID 55154145

IUPAC2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile
SMILESCN(Cc1ccoc1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H11ClN2O/c1-16(8-10-4-5-17-9-10)12-3-2-11(7-15)13(14)6-12/h2-6,9H,8H2,1H3
InChIKeyQHHSWJJPLLDRFZ-UHFFFAOYSA-N
MW246.70 g/mol
LogP3.44
Rot. Bonds3

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

2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile (PubChem CID 55154145) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile
PubChem CID55154145
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile
SMILESCN(Cc1ccoc1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H11ClN2O/c1-16(8-10-4-5-17-9-10)12-3-2-11(7-15)13(14)6-12/h2-6,9H,8H2,1H3
InChIKeyQHHSWJJPLLDRFZ-UHFFFAOYSA-N
XLogP3.44
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile
CID 63512149
2-chloro-N-(furan-3-ylmethyl)-N-methylpyridin-4-amine
CID 103756524
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 62944238
2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
CID 62944337
2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79033362
[4-[furan-3-ylmethyl(methyl)amino]phenyl]methanol
CID 61422599
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360
2-bromo-4-[(4-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276025
2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 81056253
2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 80708433
4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile
CID 113285627
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile
CID 55152425

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile (CID 55154145) is 2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile is CN(Cc1ccoc1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile?
The InChIKey is QHHSWJJPLLDRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c1-16(8-10-4-5-17-9-10)12-3-2-11(7-15)13(14)6-12/h2-6,9H,8H2,1H3.
What are the key properties of 2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile?
2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile has a molecular weight of 246.70 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 55154145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).