2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine

C14H17N3S — CID 80584933

IUPAC2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine
SMILESNc1ccc2nc(NCC3CCCS3)ccc2c1
InChIInChI=1S/C14H17N3S/c15-11-4-5-13-10(8-11)3-6-14(17-13)16-9-12-2-1-7-18-12/h3-6,8,12H,1-2,7,9,15H2,(H,16,17)
InChIKeyQKYNEJVDDPOJLK-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.12
Rot. Bonds3

About 2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine

2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine (PubChem CID 80584933) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine.

Molecular Properties

Compound Name2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine
PubChem CID80584933
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine
SMILESNc1ccc2nc(NCC3CCCS3)ccc2c1
InChIInChI=1S/C14H17N3S/c15-11-4-5-13-10(8-11)3-6-14(17-13)16-9-12-2-1-7-18-12/h3-6,8,12H,1-2,7,9,15H2,(H,16,17)
InChIKeyQKYNEJVDDPOJLK-UHFFFAOYSA-N
XLogP3.12
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine?
The IUPAC name of 2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine (CID 80584933) is 2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine.
What is the SMILES notation for 2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine?
The canonical SMILES for 2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine is Nc1ccc2nc(NCC3CCCS3)ccc2c1.
What is the InChIKey of 2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine?
The InChIKey is QKYNEJVDDPOJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c15-11-4-5-13-10(8-11)3-6-14(17-13)16-9-12-2-1-7-18-12/h3-6,8,12H,1-2,7,9,15H2,(H,16,17).
What are the key properties of 2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine?
2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine has a molecular weight of 259.38 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(thiolan-2-ylmethyl)quinoline-2,6-diamine is sourced from PubChem (CID 80584933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).