3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile

C17H15ClN2O — CID 102669506

IUPAC3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COc2cccc3c2NCCC3)c(Cl)c1
InChIInChI=1S/C17H15ClN2O/c18-15-9-12(10-19)6-7-14(15)11-21-16-5-1-3-13-4-2-8-20-17(13)16/h1,3,5-7,9,20H,2,4,8,11H2
InChIKeyQEYJFUOSHYFHRV-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.15
Rot. Bonds3

About 3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile

3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile (PubChem CID 102669506) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile
PubChem CID102669506
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COc2cccc3c2NCCC3)c(Cl)c1
InChIInChI=1S/C17H15ClN2O/c18-15-9-12(10-19)6-7-14(15)11-21-16-5-1-3-13-4-2-8-20-17(13)16/h1,3,5-7,9,20H,2,4,8,11H2
InChIKeyQEYJFUOSHYFHRV-UHFFFAOYSA-N
XLogP4.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
8-[(5-fluoro-2-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 61027694
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
8-(pyrazin-2-ylmethoxy)-1,2,3,4-tetrahydroquinoline
CID 54909301
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665767
3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile
CID 81285817
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile?
The IUPAC name of 3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile (CID 102669506) is 3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile is N#Cc1ccc(COc2cccc3c2NCCC3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile?
The InChIKey is QEYJFUOSHYFHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c18-15-9-12(10-19)6-7-14(15)11-21-16-5-1-3-13-4-2-8-20-17(13)16/h1,3,5-7,9,20H,2,4,8,11H2.
What are the key properties of 3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile?
3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile has a molecular weight of 298.77 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile is sourced from PubChem (CID 102669506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).