4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile

C22H23N3 — CID 122192091

IUPAC4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile
SMILESCCCCCc1cc2c(Cc3ccc(C#N)cc3)cccc2nc1N
InChIInChI=1S/C22H23N3/c1-2-3-4-6-19-14-20-18(7-5-8-21(20)25-22(19)24)13-16-9-11-17(15-23)12-10-16/h5,7-12,14H,2-4,6,13H2,1H3,(H2,24,25)
InChIKeyKLBGJSXKNBFJOR-UHFFFAOYSA-N
MW329.45 g/mol
LogP5.01
Rot. Bonds6

About 4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile

4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile (PubChem CID 122192091) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile
PubChem CID122192091
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile
SMILESCCCCCc1cc2c(Cc3ccc(C#N)cc3)cccc2nc1N
InChIInChI=1S/C22H23N3/c1-2-3-4-6-19-14-20-18(7-5-8-21(20)25-22(19)24)13-16-9-11-17(15-23)12-10-16/h5,7-12,14H,2-4,6,13H2,1H3,(H2,24,25)
InChIKeyKLBGJSXKNBFJOR-UHFFFAOYSA-N
XLogP5.01
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile (CID 122192091) is 4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile is CCCCCc1cc2c(Cc3ccc(C#N)cc3)cccc2nc1N.
What is the InChIKey of 4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile?
The InChIKey is KLBGJSXKNBFJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3/c1-2-3-4-6-19-14-20-18(7-5-8-21(20)25-22(19)24)13-16-9-11-17(15-23)12-10-16/h5,7-12,14H,2-4,6,13H2,1H3,(H2,24,25).
What are the key properties of 4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile?
4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile has a molecular weight of 329.45 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-pentylquinolin-5-yl)methyl]benzonitrile is sourced from PubChem (CID 122192091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).