4-(2-amino-3-pentylquinolin-5-yl)benzonitrile

C21H21N3 — CID 126622236

IUPAC4-(2-amino-3-pentylquinolin-5-yl)benzonitrile
SMILESCCCCCc1cc2c(-c3ccc(C#N)cc3)cccc2nc1N
InChIInChI=1S/C21H21N3/c1-2-3-4-6-17-13-19-18(7-5-8-20(19)24-21(17)23)16-11-9-15(14-22)10-12-16/h5,7-13H,2-4,6H2,1H3,(H2,23,24)
InChIKeyRTELKRKHHUNSPQ-UHFFFAOYSA-N
MW315.42 g/mol
LogP5.09
Rot. Bonds5

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

4-(2-amino-3-pentylquinolin-5-yl)benzonitrile (PubChem CID 126622236) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-(2-amino-3-pentylquinolin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-amino-3-pentylquinolin-5-yl)benzonitrile
PubChem CID126622236
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name4-(2-amino-3-pentylquinolin-5-yl)benzonitrile
SMILESCCCCCc1cc2c(-c3ccc(C#N)cc3)cccc2nc1N
InChIInChI=1S/C21H21N3/c1-2-3-4-6-17-13-19-18(7-5-8-20(19)24-21(17)23)16-11-9-15(14-22)10-12-16/h5,7-13H,2-4,6H2,1H3,(H2,23,24)
InChIKeyRTELKRKHHUNSPQ-UHFFFAOYSA-N
XLogP5.09
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.09
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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Related Compounds

2-Aminoquinoline
CID 11379
2-Aminoquinoline-3-carbonitrile
CID 268505
3-Fluoro-5-(2-methylquinolin-7-yl)benzonitrile
CID 23661671
2-Amino-4,6-diphenylpyridine-3-carbonitrile
CID 668105
2-Amino-4-(4-methylphenyl)-6-phenylpyridine-3-carbonitrile
CID 695136
4-Methylquinolin-2-amine
CID 231935
6-Aminophenanthridine
CID 160547
4-(4-Methylphenyl)-6-phenylpyridin-2-amine
CID 2113077
5-Phenethylquinazoline-2,4-diamine
CID 490662
1,4,8-Trimethyl-12-quinolino[2,3-b]quinolinamine
CID 865238
3-(2-Methylquinolin-7-yl)benzonitrile
CID 16747725
3-Methyl-5-(2-methylquinolin-7-yl)benzonitrile
CID 44432676

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-pentylquinolin-5-yl)benzonitrile?
The IUPAC name of 4-(2-amino-3-pentylquinolin-5-yl)benzonitrile (CID 126622236) is 4-(2-amino-3-pentylquinolin-5-yl)benzonitrile.
What is the SMILES notation for 4-(2-amino-3-pentylquinolin-5-yl)benzonitrile?
The canonical SMILES for 4-(2-amino-3-pentylquinolin-5-yl)benzonitrile is CCCCCc1cc2c(-c3ccc(C#N)cc3)cccc2nc1N.
What is the InChIKey of 4-(2-amino-3-pentylquinolin-5-yl)benzonitrile?
The InChIKey is RTELKRKHHUNSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-2-3-4-6-17-13-19-18(7-5-8-20(19)24-21(17)23)16-11-9-15(14-22)10-12-16/h5,7-13H,2-4,6H2,1H3,(H2,23,24).
What are the key properties of 4-(2-amino-3-pentylquinolin-5-yl)benzonitrile?
4-(2-amino-3-pentylquinolin-5-yl)benzonitrile has a molecular weight of 315.42 g/mol, XLogP of 5.09, 5 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)benzonitrile is sourced from PubChem (CID 126622236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).