N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine

C13H21NO2 — CID 114470778

IUPACN-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine
SMILESC=C(C)CCOCc1cc(CNCC)co1
InChIInChI=1S/C13H21NO2/c1-4-14-8-12-7-13(16-9-12)10-15-6-5-11(2)3/h7,9,14H,2,4-6,8,10H2,1,3H3
InChIKeyIFVVKVFVBMOJFD-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.87
Rot. Bonds8

About N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine

N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine (PubChem CID 114470778) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine
PubChem CID114470778
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine
SMILESC=C(C)CCOCc1cc(CNCC)co1
InChIInChI=1S/C13H21NO2/c1-4-14-8-12-7-13(16-9-12)10-15-6-5-11(2)3/h7,9,14H,2,4-6,8,10H2,1,3H3
InChIKeyIFVVKVFVBMOJFD-UHFFFAOYSA-N
XLogP2.87
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine (CID 114470778) is N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine is C=C(C)CCOCc1cc(CNCC)co1.
What is the InChIKey of N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine?
The InChIKey is IFVVKVFVBMOJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-14-8-12-7-13(16-9-12)10-15-6-5-11(2)3/h7,9,14H,2,4-6,8,10H2,1,3H3.
What are the key properties of N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine?
N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine has a molecular weight of 223.32 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methylbut-3-enoxymethyl)furan-3-yl]methyl]ethanamine is sourced from PubChem (CID 114470778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).