8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine

C16H18FN5 — CID 133368296

IUPAC8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine
SMILESCc1cc(NCCCCn2cnnc2)c2cccc(F)c2n1
InChIInChI=1S/C16H18FN5/c1-12-9-15(13-5-4-6-14(17)16(13)21-12)18-7-2-3-8-22-10-19-20-11-22/h4-6,9-11H,2-3,7-8H2,1H3,(H,18,21)
InChIKeyRKQSIVKIUPSKGW-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.17
Rot. Bonds6

About 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine

8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine (PubChem CID 133368296) has the molecular formula C16H18FN5 and a molecular weight of 299.35 g/mol. Its IUPAC name is 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine.

Molecular Properties

Compound Name8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine
PubChem CID133368296
Molecular FormulaC16H18FN5
Molecular Weight299.35 g/mol
Exact Mass299.15
IUPAC Name8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine
SMILESCc1cc(NCCCCn2cnnc2)c2cccc(F)c2n1
InChIInChI=1S/C16H18FN5/c1-12-9-15(13-5-4-6-14(17)16(13)21-12)18-7-2-3-8-22-10-19-20-11-22/h4-6,9-11H,2-3,7-8H2,1H3,(H,18,21)
InChIKeyRKQSIVKIUPSKGW-UHFFFAOYSA-N
XLogP3.17
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine with MolForge

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Related Compounds

6-[(8-fluoro-2-methylquinolin-4-yl)amino]hexan-1-ol
CID 133434482
3-[(8-fluoro-2-methylquinolin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122060920
8-fluoro-N-(2-methoxy-2-methylpropyl)-2-methylquinolin-4-amine
CID 133368255
8-fluoro-2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]quinolin-4-amine
CID 133394032
1-[(8-fluoro-2-methylquinolin-4-yl)amino]-2-thiophen-2-ylpropan-2-ol
CID 133394254
8-fluoro-2-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)quinolin-4-amine
CID 133394200
3-[[(8-fluoro-2-methylquinolin-4-yl)amino]methyl]pentan-1-ol
CID 133368901
1-[(8-fluoro-2-methylquinolin-4-yl)amino]-3-methoxypropan-2-ol
CID 133394041
2-[(8-fluoro-2-methylquinolin-4-yl)amino]-1-(oxan-4-yl)ethanol
CID 133394132
3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol
CID 133499965
bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate
CID 158378182
8-fluoro-N-(3-imidazol-1-ylpropyl)-N,2-dimethylquinolin-4-amine
CID 133376570

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine?
The IUPAC name of 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine (CID 133368296) is 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine.
What is the SMILES notation for 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine?
The canonical SMILES for 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine is Cc1cc(NCCCCn2cnnc2)c2cccc(F)c2n1.
What is the InChIKey of 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine?
The InChIKey is RKQSIVKIUPSKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5/c1-12-9-15(13-5-4-6-14(17)16(13)21-12)18-7-2-3-8-22-10-19-20-11-22/h4-6,9-11H,2-3,7-8H2,1H3,(H,18,21).
What are the key properties of 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine?
8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine has a molecular weight of 299.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]quinolin-4-amine is sourced from PubChem (CID 133368296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).