1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine

C13H19NOS — CID 107093826

IUPAC1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNC(C)c1cc(C)oc1C
InChIInChI=1S/C13H19NOS/c1-5-7-16-8-6-14-11(3)13-9-10(2)15-12(13)4/h1,9,11,14H,6-8H2,2-4H3
InChIKeyGHUHCEMWWUKNAG-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.91
Rot. Bonds6

About 1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine

1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine (PubChem CID 107093826) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
PubChem CID107093826
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNC(C)c1cc(C)oc1C
InChIInChI=1S/C13H19NOS/c1-5-7-16-8-6-14-11(3)13-9-10(2)15-12(13)4/h1,9,11,14H,6-8H2,2-4H3
InChIKeyGHUHCEMWWUKNAG-UHFFFAOYSA-N
XLogP2.91
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylfuran-3-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981125
2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol
CID 106426559
4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butan-2-ol
CID 64913851
1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 103902539
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115668118
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 114536319
1-(1,3-benzodioxol-5-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 113348671
4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanamide
CID 60864839
N-(cyclopropylmethyl)-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 43121203
N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
CID 106428583
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-phenylpropan-1-amine
CID 43121361
N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine
CID 115891511

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The IUPAC name of 1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine (CID 107093826) is 1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine is C#CCSCCNC(C)c1cc(C)oc1C.
What is the InChIKey of 1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The InChIKey is GHUHCEMWWUKNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-5-7-16-8-6-14-11(3)13-9-10(2)15-12(13)4/h1,9,11,14H,6-8H2,2-4H3.
What are the key properties of 1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine has a molecular weight of 237.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine is sourced from PubChem (CID 107093826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).