N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine

C12H21NO3S — CID 64628955

IUPACN-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine
SMILESCc1cc(C(C)NC(C)CS(C)(=O)=O)c(C)o1
InChIInChI=1S/C12H21NO3S/c1-8(7-17(5,14)15)13-10(3)12-6-9(2)16-11(12)4/h6,8,10,13H,7H2,1-5H3
InChIKeyVNROIOSKGXLRQY-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.98
Rot. Bonds5

About N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine

N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine (PubChem CID 64628955) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine
PubChem CID64628955
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine
SMILESCc1cc(C(C)NC(C)CS(C)(=O)=O)c(C)o1
InChIInChI=1S/C12H21NO3S/c1-8(7-17(5,14)15)13-10(3)12-6-9(2)16-11(12)4/h6,8,10,13H,7H2,1-5H3
InChIKeyVNROIOSKGXLRQY-UHFFFAOYSA-N
XLogP1.98
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[1-(2,5-dimethylfuran-3-yl)ethyl]propane-1,2-diamine
CID 103389665
2-[1-(2,5-dimethylfuran-3-yl)ethylamino]propane-1,3-diol
CID 65312937
1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
CID 97067878
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 54952768
N-[1-(furan-2-yl)ethyl]-1-methylsulfonylpropan-2-amine
CID 64630530
N-[1-(2,4-dimethoxyphenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 64629515
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(furan-2-yl)butan-2-amine
CID 43121413
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(3-methylphenyl)butan-2-amine
CID 63454886
(1R)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81373945
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-(2,4-dimethylphenyl)ethanamine
CID 60944672
5-[1-[1-(2,5-dimethylfuran-3-yl)ethylamino]ethyl]benzene-1,3-diol
CID 107706398
1-(azepan-2-yl)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]propan-2-amine
CID 79559973

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine (CID 64628955) is N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine is Cc1cc(C(C)NC(C)CS(C)(=O)=O)c(C)o1.
What is the InChIKey of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine?
The InChIKey is VNROIOSKGXLRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-8(7-17(5,14)15)13-10(3)12-6-9(2)16-11(12)4/h6,8,10,13H,7H2,1-5H3.
What are the key properties of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine?
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine has a molecular weight of 259.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 64628955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).