1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone

C12H17NO2 — CID 104651835

IUPAC1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone
SMILESC=CCN(c1ccc(C(C)=O)o1)C(C)C
InChIInChI=1S/C12H17NO2/c1-5-8-13(9(2)3)12-7-6-11(15-12)10(4)14/h5-7,9H,1,8H2,2-4H3
InChIKeyMALUPKVWEZWSSN-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.88
Rot. Bonds5

About 1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone

1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone (PubChem CID 104651835) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone
PubChem CID104651835
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone
SMILESC=CCN(c1ccc(C(C)=O)o1)C(C)C
InChIInChI=1S/C12H17NO2/c1-5-8-13(9(2)3)12-7-6-11(15-12)10(4)14/h5-7,9H,1,8H2,2-4H3
InChIKeyMALUPKVWEZWSSN-UHFFFAOYSA-N
XLogP2.88
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone?
The IUPAC name of 1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone (CID 104651835) is 1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone.
What is the SMILES notation for 1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone?
The canonical SMILES for 1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone is C=CCN(c1ccc(C(C)=O)o1)C(C)C.
What is the InChIKey of 1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone?
The InChIKey is MALUPKVWEZWSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-5-8-13(9(2)3)12-7-6-11(15-12)10(4)14/h5-7,9H,1,8H2,2-4H3.
What are the key properties of 1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone?
1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone has a molecular weight of 207.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[propan-2-yl(prop-2-enyl)amino]furan-2-yl]ethanone is sourced from PubChem (CID 104651835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).