N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine

C16H23N3S — CID 62576995

IUPACN-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine
SMILESCC(C)CNCCCCSc1ncnc2ccccc12
InChIInChI=1S/C16H23N3S/c1-13(2)11-17-9-5-6-10-20-16-14-7-3-4-8-15(14)18-12-19-16/h3-4,7-8,12-13,17H,5-6,9-11H2,1-2H3
InChIKeyFOZZTVZTMDBBQF-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.75
Rot. Bonds8

About N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine

N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine (PubChem CID 62576995) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine
PubChem CID62576995
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine
SMILESCC(C)CNCCCCSc1ncnc2ccccc12
InChIInChI=1S/C16H23N3S/c1-13(2)11-17-9-5-6-10-20-16-14-7-3-4-8-15(14)18-12-19-16/h3-4,7-8,12-13,17H,5-6,9-11H2,1-2H3
InChIKeyFOZZTVZTMDBBQF-UHFFFAOYSA-N
XLogP3.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine?
The IUPAC name of N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine (CID 62576995) is N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine?
The canonical SMILES for N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine is CC(C)CNCCCCSc1ncnc2ccccc12.
What is the InChIKey of N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine?
The InChIKey is FOZZTVZTMDBBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-13(2)11-17-9-5-6-10-20-16-14-7-3-4-8-15(14)18-12-19-16/h3-4,7-8,12-13,17H,5-6,9-11H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine?
N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine has a molecular weight of 289.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine is sourced from PubChem (CID 62576995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).