2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile

C16H17N3 — CID 115681023

IUPAC2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile
SMILESC=CCCCN(C)c1nc2ccccc2cc1C#N
InChIInChI=1S/C16H17N3/c1-3-4-7-10-19(2)16-14(12-17)11-13-8-5-6-9-15(13)18-16/h3,5-6,8-9,11H,1,4,7,10H2,2H3
InChIKeyHJTDLEXJQNVVEZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.51
Rot. Bonds5

About 2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile

2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile (PubChem CID 115681023) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile
PubChem CID115681023
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile
SMILESC=CCCCN(C)c1nc2ccccc2cc1C#N
InChIInChI=1S/C16H17N3/c1-3-4-7-10-19(2)16-14(12-17)11-13-8-5-6-9-15(13)18-16/h3,5-6,8-9,11H,1,4,7,10H2,2H3
InChIKeyHJTDLEXJQNVVEZ-UHFFFAOYSA-N
XLogP3.51
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile
CID 112698455
2-[3-hydroxybutyl(methyl)amino]quinoline-3-carbonitrile
CID 115681062
2-pent-4-enoxyquinoline-3-carbonitrile
CID 79113922
2-[3-(dimethylamino)propyl-ethylamino]quinoline-3-carbonitrile
CID 102993201
5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile
CID 115640383
2-[cyclobutyl(3-hydroxypropyl)amino]quinoline-3-carbonitrile
CID 102862336
3-[methyl-(3-methylquinolin-2-yl)amino]propanenitrile
CID 63229008
2-[(3-amino-2,2-dimethylpropyl)-ethylamino]quinoline-3-carbonitrile
CID 79665644
CID 10263377
CID 10263377
2-aminooxyquinoline-3-carbonitrile
CID 79428032
2-(hydroxymethyl)quinoline-3-carbonitrile
CID 83383623
2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid
CID 28952125

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile?
The IUPAC name of 2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile (CID 115681023) is 2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile?
The canonical SMILES for 2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile is C=CCCCN(C)c1nc2ccccc2cc1C#N.
What is the InChIKey of 2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile?
The InChIKey is HJTDLEXJQNVVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-3-4-7-10-19(2)16-14(12-17)11-13-8-5-6-9-15(13)18-16/h3,5-6,8-9,11H,1,4,7,10H2,2H3.
What are the key properties of 2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile?
2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pent-4-enyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 115681023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).