5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride

C12H18ClNO2 — CID 82041725

IUPAC5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride
SMILESCCN(Cc1ccc(C(=O)Cl)o1)C(C)(C)C
InChIInChI=1S/C12H18ClNO2/c1-5-14(12(2,3)4)8-9-6-7-10(16-9)11(13)15/h6-7H,5,8H2,1-4H3
InChIKeyPUFPAWNMIRDHFD-UHFFFAOYSA-N
MW243.73 g/mol
LogP3.28
Rot. Bonds4

About 5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride

5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride (PubChem CID 82041725) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride.

Molecular Properties

Compound Name5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride
PubChem CID82041725
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride
SMILESCCN(Cc1ccc(C(=O)Cl)o1)C(C)(C)C
InChIInChI=1S/C12H18ClNO2/c1-5-14(12(2,3)4)8-9-6-7-10(16-9)11(13)15/h6-7H,5,8H2,1-4H3
InChIKeyPUFPAWNMIRDHFD-UHFFFAOYSA-N
XLogP3.28
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 53.28
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 5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride?
The IUPAC name of 5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride (CID 82041725) is 5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride.
What is the SMILES notation for 5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride?
The canonical SMILES for 5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride is CCN(Cc1ccc(C(=O)Cl)o1)C(C)(C)C.
What is the InChIKey of 5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride?
The InChIKey is PUFPAWNMIRDHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-5-14(12(2,3)4)8-9-6-7-10(16-9)11(13)15/h6-7H,5,8H2,1-4H3.
What are the key properties of 5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride?
5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride has a molecular weight of 243.73 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[tert-butyl(ethyl)amino]methyl]furan-2-carbonyl chloride is sourced from PubChem (CID 82041725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).