N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine

C12H21NO — CID 65152933

IUPACN-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine
SMILESCCCCNCc1c(C)oc(C)c1C
InChIInChI=1S/C12H21NO/c1-5-6-7-13-8-12-9(2)10(3)14-11(12)4/h13H,5-8H2,1-4H3
InChIKeyULSSQYKMHVHSBS-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.09
Rot. Bonds5

About N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine

N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine (PubChem CID 65152933) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine
PubChem CID65152933
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine
SMILESCCCCNCc1c(C)oc(C)c1C
InChIInChI=1S/C12H21NO/c1-5-6-7-13-8-12-9(2)10(3)14-11(12)4/h13H,5-8H2,1-4H3
InChIKeyULSSQYKMHVHSBS-UHFFFAOYSA-N
XLogP3.09
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine?
The IUPAC name of N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine (CID 65152933) is N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine is CCCCNCc1c(C)oc(C)c1C.
What is the InChIKey of N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine?
The InChIKey is ULSSQYKMHVHSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-6-7-13-8-12-9(2)10(3)14-11(12)4/h13H,5-8H2,1-4H3.
What are the key properties of N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine?
N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,5-trimethylfuran-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 65152933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).