4-[(2-butylquinolin-4-yl)methyl]benzonitrile

C21H20N2 — CID 18999071

IUPAC4-[(2-butylquinolin-4-yl)methyl]benzonitrile
SMILESCCCCc1cc(Cc2ccc(C#N)cc2)c2ccccc2n1
InChIInChI=1S/C21H20N2/c1-2-3-6-19-14-18(20-7-4-5-8-21(20)23-19)13-16-9-11-17(15-22)12-10-16/h4-5,7-12,14H,2-3,6,13H2,1H3
InChIKeyQLWOBDKFOZQEDI-UHFFFAOYSA-N
MW300.41 g/mol
LogP5.04
Rot. Bonds5

About 4-[(2-butylquinolin-4-yl)methyl]benzonitrile

4-[(2-butylquinolin-4-yl)methyl]benzonitrile (PubChem CID 18999071) has the molecular formula C21H20N2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-[(2-butylquinolin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-butylquinolin-4-yl)methyl]benzonitrile
PubChem CID18999071
Molecular FormulaC21H20N2
Molecular Weight300.41 g/mol
Exact Mass300.16
IUPAC Name4-[(2-butylquinolin-4-yl)methyl]benzonitrile
SMILESCCCCc1cc(Cc2ccc(C#N)cc2)c2ccccc2n1
InChIInChI=1S/C21H20N2/c1-2-3-6-19-14-18(20-7-4-5-8-21(20)23-19)13-16-9-11-17(15-22)12-10-16/h4-5,7-12,14H,2-3,6,13H2,1H3
InChIKeyQLWOBDKFOZQEDI-UHFFFAOYSA-N
XLogP5.04
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tacrine
CID 1935
Acridine
CID 9215
Benz(c)acridine
CID 9181
Tacrine Hydrochloride
CID 2723754
Acridine Orange Base
CID 62344
9-Aminoacridine
CID 7019
2-Methylquinoline
CID 7060
9-Aminoacridine hydrochloride
CID 8643
Bathocuproine
CID 65149
2,6-Dimethylquinoline
CID 13414
2-Phenylquinoline
CID 71545
4-Amino-2-methylquinoline
CID 81116

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butylquinolin-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-butylquinolin-4-yl)methyl]benzonitrile (CID 18999071) is 4-[(2-butylquinolin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-butylquinolin-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-butylquinolin-4-yl)methyl]benzonitrile is CCCCc1cc(Cc2ccc(C#N)cc2)c2ccccc2n1.
What is the InChIKey of 4-[(2-butylquinolin-4-yl)methyl]benzonitrile?
The InChIKey is QLWOBDKFOZQEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2/c1-2-3-6-19-14-18(20-7-4-5-8-21(20)23-19)13-16-9-11-17(15-22)12-10-16/h4-5,7-12,14H,2-3,6,13H2,1H3.
What are the key properties of 4-[(2-butylquinolin-4-yl)methyl]benzonitrile?
4-[(2-butylquinolin-4-yl)methyl]benzonitrile has a molecular weight of 300.41 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butylquinolin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 18999071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).