2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde

C17H16N2O2 — CID 61426585

IUPAC2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde
SMILESCc1occc1CN(C)c1nc2ccccc2cc1C=O
InChIInChI=1S/C17H16N2O2/c1-12-14(7-8-21-12)10-19(2)17-15(11-20)9-13-5-3-4-6-16(13)18-17/h3-9,11H,10H2,1-2H3
InChIKeyIQWCNBSKUJTUAC-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.59
Rot. Bonds4

About 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde

2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde (PubChem CID 61426585) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde
PubChem CID61426585
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde
SMILESCc1occc1CN(C)c1nc2ccccc2cc1C=O
InChIInChI=1S/C17H16N2O2/c1-12-14(7-8-21-12)10-19(2)17-15(11-20)9-13-5-3-4-6-16(13)18-17/h3-9,11H,10H2,1-2H3
InChIKeyIQWCNBSKUJTUAC-UHFFFAOYSA-N
XLogP3.59
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde?
The IUPAC name of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde (CID 61426585) is 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde.
What is the SMILES notation for 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde?
The canonical SMILES for 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde is Cc1occc1CN(C)c1nc2ccccc2cc1C=O.
What is the InChIKey of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde?
The InChIKey is IQWCNBSKUJTUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12-14(7-8-21-12)10-19(2)17-15(11-20)9-13-5-3-4-6-16(13)18-17/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde?
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde has a molecular weight of 280.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methylfuran-3-yl)methyl]amino]quinoline-3-carbaldehyde is sourced from PubChem (CID 61426585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).