4-amino-1-(furan-2-yl)-3-methylbutan-1-one

C9H13NO2 — CID 116596707

IUPAC4-amino-1-(furan-2-yl)-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1ccco1
InChIInChI=1S/C9H13NO2/c1-7(6-10)5-8(11)9-3-2-4-12-9/h2-4,7H,5-6,10H2,1H3
InChIKeyMOVLXNRYGWHIHA-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.45
Rot. Bonds4

About 4-amino-1-(furan-2-yl)-3-methylbutan-1-one

4-amino-1-(furan-2-yl)-3-methylbutan-1-one (PubChem CID 116596707) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-amino-1-(furan-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(furan-2-yl)-3-methylbutan-1-one
PubChem CID116596707
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-amino-1-(furan-2-yl)-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1ccco1
InChIInChI=1S/C9H13NO2/c1-7(6-10)5-8(11)9-3-2-4-12-9/h2-4,7H,5-6,10H2,1H3
InChIKeyMOVLXNRYGWHIHA-UHFFFAOYSA-N
XLogP1.45
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(furan-2-yl)-3-methylbutan-1-one?
The IUPAC name of 4-amino-1-(furan-2-yl)-3-methylbutan-1-one (CID 116596707) is 4-amino-1-(furan-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(furan-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(furan-2-yl)-3-methylbutan-1-one is CC(CN)CC(=O)c1ccco1.
What is the InChIKey of 4-amino-1-(furan-2-yl)-3-methylbutan-1-one?
The InChIKey is MOVLXNRYGWHIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(6-10)5-8(11)9-3-2-4-12-9/h2-4,7H,5-6,10H2,1H3.
What are the key properties of 4-amino-1-(furan-2-yl)-3-methylbutan-1-one?
4-amino-1-(furan-2-yl)-3-methylbutan-1-one has a molecular weight of 167.21 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(furan-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 116596707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).