4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde

C13H20N4O — CID 174623695

IUPAC4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde
SMILESCNc1ccc2c(c1)C(NC)(NC)CC(C=O)N2
InChIInChI=1S/C13H20N4O/c1-14-9-4-5-12-11(6-9)13(15-2,16-3)7-10(8-18)17-12/h4-6,8,10,14-17H,7H2,1-3H3
InChIKeyMPGJUFGWIWEJCM-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.70
Rot. Bonds4

About 4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde

4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde (PubChem CID 174623695) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde.

Molecular Properties

Compound Name4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde
PubChem CID174623695
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde
SMILESCNc1ccc2c(c1)C(NC)(NC)CC(C=O)N2
InChIInChI=1S/C13H20N4O/c1-14-9-4-5-12-11(6-9)13(15-2,16-3)7-10(8-18)17-12/h4-6,8,10,14-17H,7H2,1-3H3
InChIKeyMPGJUFGWIWEJCM-UHFFFAOYSA-N
XLogP0.70
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde?
The IUPAC name of 4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde (CID 174623695) is 4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde.
What is the SMILES notation for 4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde?
The canonical SMILES for 4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde is CNc1ccc2c(c1)C(NC)(NC)CC(C=O)N2.
What is the InChIKey of 4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde?
The InChIKey is MPGJUFGWIWEJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-14-9-4-5-12-11(6-9)13(15-2,16-3)7-10(8-18)17-12/h4-6,8,10,14-17H,7H2,1-3H3.
What are the key properties of 4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde?
4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde has a molecular weight of 248.33 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-tris(methylamino)-2,3-dihydro-1H-quinoline-2-carbaldehyde is sourced from PubChem (CID 174623695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).