4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile

C17H16N2O — CID 115481009

IUPAC4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(O)C2CCCc3cccnc32)cc1
InChIInChI=1S/C17H16N2O/c18-11-12-6-8-14(9-7-12)17(20)15-5-1-3-13-4-2-10-19-16(13)15/h2,4,6-10,15,17,20H,1,3,5H2
InChIKeyNEXQJNPEFPMRDM-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.11
Rot. Bonds2

About 4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile

4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile (PubChem CID 115481009) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile
PubChem CID115481009
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(O)C2CCCc3cccnc32)cc1
InChIInChI=1S/C17H16N2O/c18-11-12-6-8-14(9-7-12)17(20)15-5-1-3-13-4-2-10-19-16(13)15/h2,4,6-10,15,17,20H,1,3,5H2
InChIKeyNEXQJNPEFPMRDM-UHFFFAOYSA-N
XLogP3.11
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl(5,6,7,8-tetrahydroquinolin-8-yl)methanol
CID 79739489
[4-(methoxymethyl)phenyl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanol
CID 79723636
(3-aminophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanol
CID 106695855
(2,6-difluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanol
CID 79739199
1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanol
CID 79739208
(5-fluoro-3-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanol
CID 105111410
6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl-(4-ethoxyphenyl)methanol
CID 79739385
(3-fluoro-4-methoxyphenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanol
CID 79723755
(3-ethoxyphenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanol
CID 79721633
(8R)-8-propan-2-yl-5,6,7,8-tetrahydroquinoline
CID 58752937
(3-chloro-4-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanol
CID 105111318
(2,5-dichlorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanol
CID 115818219

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile?
The IUPAC name of 4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile (CID 115481009) is 4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile?
The canonical SMILES for 4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile is N#Cc1ccc(C(O)C2CCCc3cccnc32)cc1.
What is the InChIKey of 4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile?
The InChIKey is NEXQJNPEFPMRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c18-11-12-6-8-14(9-7-12)17(20)15-5-1-3-13-4-2-10-19-16(13)15/h2,4,6-10,15,17,20H,1,3,5H2.
What are the key properties of 4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile?
4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(5,6,7,8-tetrahydroquinolin-8-yl)methyl]benzonitrile is sourced from PubChem (CID 115481009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).