N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine

C13H19N3O3S — CID 61020764

IUPACN-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCn1ccnc1C(NCCCS(C)(=O)=O)c1ccco1
InChIInChI=1S/C13H19N3O3S/c1-16-8-7-15-13(16)12(11-5-3-9-19-11)14-6-4-10-20(2,17)18/h3,5,7-9,12,14H,4,6,10H2,1-2H3
InChIKeyOCDHNUVWRIANAO-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.13
Rot. Bonds7

About N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine

N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 61020764) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID61020764
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCn1ccnc1C(NCCCS(C)(=O)=O)c1ccco1
InChIInChI=1S/C13H19N3O3S/c1-16-8-7-15-13(16)12(11-5-3-9-19-11)14-6-4-10-20(2,17)18/h3,5,7-9,12,14H,4,6,10H2,1-2H3
InChIKeyOCDHNUVWRIANAO-UHFFFAOYSA-N
XLogP1.13
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-2-methylsulfonylethanamine
CID 54931888
3-[[furan-2-yl-(1-methylimidazol-2-yl)methyl]amino]propan-1-ol
CID 43770586
6-[[furan-2-yl-(1-methylimidazol-2-yl)methyl]amino]hexan-1-ol
CID 107849626
N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 104759298
N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-propoxypropan-1-amine
CID 82942538
N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43770887
2-[[furan-2-yl-(1-methylimidazol-2-yl)methyl]amino]acetamide
CID 43754710
1-(furan-2-yl)-1-(1-methylimidazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 61284438
N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427266
2-ethyl-N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]hexan-1-amine
CID 43767473
1-(furan-2-yl)-1-(1-methylimidazol-2-yl)-N-[(2-methylphenyl)methyl]methanamine
CID 60913950
1-(furan-2-yl)-1-(1-methylimidazol-2-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 61044445

Frequently Asked Questions

What is the IUPAC name of N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine (CID 61020764) is N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine is Cn1ccnc1C(NCCCS(C)(=O)=O)c1ccco1.
What is the InChIKey of N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is OCDHNUVWRIANAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-16-8-7-15-13(16)12(11-5-3-9-19-11)14-6-4-10-20(2,17)18/h3,5,7-9,12,14H,4,6,10H2,1-2H3.
What are the key properties of N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine?
N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 297.38 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 61020764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).