1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile

C21H22N2 — CID 10946596

IUPAC1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile
SMILESCC(C)(C)C1C(C#N)=CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H22N2/c1-21(2,3)20-17(13-22)15-23(14-16-9-5-4-6-10-16)19-12-8-7-11-18(19)20/h4-12,15,20H,14H2,1-3H3
InChIKeySPAZBHPFLYUPNU-UHFFFAOYSA-N
MW302.42 g/mol
LogP5.24
Rot. Bonds2

About 1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile

1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile (PubChem CID 10946596) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile
PubChem CID10946596
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile
SMILESCC(C)(C)C1C(C#N)=CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H22N2/c1-21(2,3)20-17(13-22)15-23(14-16-9-5-4-6-10-16)19-12-8-7-11-18(19)20/h4-12,15,20H,14H2,1-3H3
InChIKeySPAZBHPFLYUPNU-UHFFFAOYSA-N
XLogP5.24
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 5584
CID 5584
CID 94280
CID 94280
CID 67288
CID 67288
CID 5377203
CID 5377203
CID 2774355
CID 2774355
CID 48126
CID 48126
CID 268605
CID 268605
CID 17545865
CID 17545865
CID 1910761
CID 1910761
CID 2323364
CID 2323364
CID 2845779
CID 2845779
CID 6604024
CID 6604024

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile?
The IUPAC name of 1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile (CID 10946596) is 1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile?
The canonical SMILES for 1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile is CC(C)(C)C1C(C#N)=CN(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile?
The InChIKey is SPAZBHPFLYUPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/c1-21(2,3)20-17(13-22)15-23(14-16-9-5-4-6-10-16)19-12-8-7-11-18(19)20/h4-12,15,20H,14H2,1-3H3.
What are the key properties of 1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile?
1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile has a molecular weight of 302.42 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-tert-butyl-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 10946596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).