6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine

C17H17N3S — CID 61433524

IUPAC6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine
SMILESNc1c(N(Cc2ccsc2)C2CC2)ccc2ncccc12
InChIInChI=1S/C17H17N3S/c18-17-14-2-1-8-19-15(14)5-6-16(17)20(13-3-4-13)10-12-7-9-21-11-12/h1-2,5-9,11,13H,3-4,10,18H2
InChIKeyXJMRLIKOEFMHNU-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.05
Rot. Bonds4

About 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine

6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine (PubChem CID 61433524) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine
PubChem CID61433524
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine
SMILESNc1c(N(Cc2ccsc2)C2CC2)ccc2ncccc12
InChIInChI=1S/C17H17N3S/c18-17-14-2-1-8-19-15(14)5-6-16(17)20(13-3-4-13)10-12-7-9-21-11-12/h1-2,5-9,11,13H,3-4,10,18H2
InChIKeyXJMRLIKOEFMHNU-UHFFFAOYSA-N
XLogP4.05
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
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 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine?
The IUPAC name of 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine (CID 61433524) is 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine.
What is the SMILES notation for 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine?
The canonical SMILES for 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine is Nc1c(N(Cc2ccsc2)C2CC2)ccc2ncccc12.
What is the InChIKey of 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine?
The InChIKey is XJMRLIKOEFMHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c18-17-14-2-1-8-19-15(14)5-6-16(17)20(13-3-4-13)10-12-7-9-21-11-12/h1-2,5-9,11,13H,3-4,10,18H2.
What are the key properties of 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine?
6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine has a molecular weight of 295.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine is sourced from PubChem (CID 61433524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).