4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile

C14H17N3O — CID 115231559

IUPAC4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile
SMILESCN(CCCC#N)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C14H17N3O/c1-17(9-3-2-8-15)12-5-6-13-11(10-12)4-7-14(18)16-13/h5-6,10H,2-4,7,9H2,1H3,(H,16,18)
InChIKeyIFJGNPGAYFVMFD-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.31
Rot. Bonds4

About 4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile

4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile (PubChem CID 115231559) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile
PubChem CID115231559
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile
SMILESCN(CCCC#N)c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C14H17N3O/c1-17(9-3-2-8-15)12-5-6-13-11(10-12)4-7-14(18)16-13/h5-6,10H,2-4,7,9H2,1H3,(H,16,18)
InChIKeyIFJGNPGAYFVMFD-UHFFFAOYSA-N
XLogP2.31
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[3-aminopropyl(methyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 82496165
6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 115224727
4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 115218529
6-[2-aminoethyl(methyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 82493883
3-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]amino]propanenitrile
CID 115230965
4-[methyl-(3-oxo-4H-1,4-benzothiazin-6-yl)amino]butanenitrile
CID 115231603
methyl 3-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]propanoate
CID 115232296
2-methyl-2-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]propanenitrile
CID 115129137
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile
CID 115231431
ethyl 2-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]acetate
CID 115257291
5-[3-aminopropyl(methyl)amino]-1,3-dihydroindol-2-one
CID 82493886
5-[4-aminobutyl(methyl)amino]-1,3-dihydroindol-2-one
CID 115201098

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile?
The IUPAC name of 4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile (CID 115231559) is 4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile.
What is the SMILES notation for 4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile?
The canonical SMILES for 4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile is CN(CCCC#N)c1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile?
The InChIKey is IFJGNPGAYFVMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-17(9-3-2-8-15)12-5-6-13-11(10-12)4-7-14(18)16-13/h5-6,10H,2-4,7,9H2,1H3,(H,16,18).
What are the key properties of 4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile?
4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile has a molecular weight of 243.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanenitrile is sourced from PubChem (CID 115231559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).