4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride

C13H20ClNO2 — CID 39260612

IUPAC4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride
SMILESCCCN(CCC)Cc1cc(C(=O)Cl)oc1C
InChIInChI=1S/C13H20ClNO2/c1-4-6-15(7-5-2)9-11-8-12(13(14)16)17-10(11)3/h8H,4-7,9H2,1-3H3
InChIKeyQQEFDZRNICMNTO-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.59
Rot. Bonds7

About 4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride

4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride (PubChem CID 39260612) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride.

Molecular Properties

Compound Name4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride
PubChem CID39260612
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride
SMILESCCCN(CCC)Cc1cc(C(=O)Cl)oc1C
InChIInChI=1S/C13H20ClNO2/c1-4-6-15(7-5-2)9-11-8-12(13(14)16)17-10(11)3/h8H,4-7,9H2,1-3H3
InChIKeyQQEFDZRNICMNTO-UHFFFAOYSA-N
XLogP3.59
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride?
The IUPAC name of 4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride (CID 39260612) is 4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride.
What is the SMILES notation for 4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride?
The canonical SMILES for 4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride is CCCN(CCC)Cc1cc(C(=O)Cl)oc1C.
What is the InChIKey of 4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride?
The InChIKey is QQEFDZRNICMNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-4-6-15(7-5-2)9-11-8-12(13(14)16)17-10(11)3/h8H,4-7,9H2,1-3H3.
What are the key properties of 4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride?
4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride has a molecular weight of 257.76 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride is sourced from PubChem (CID 39260612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).