N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride

C9H18Cl2N2O2S — CID 131712297

IUPACN-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride
SMILESCN(O)Cc1ccc(CSCCN)o1.Cl.Cl
InChIInChI=1S/C9H16N2O2S.2ClH/c1-11(12)6-8-2-3-9(13-8)7-14-5-4-10;;/h2-3,12H,4-7,10H2,1H3;2*1H
InChIKeyQEEOVKJIGHESIH-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.14
Rot. Bonds6

About N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride

N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride (PubChem CID 131712297) has the molecular formula C9H18Cl2N2O2S and a molecular weight of 289.23 g/mol. Its IUPAC name is N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride.

Molecular Properties

Compound NameN-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride
PubChem CID131712297
Molecular FormulaC9H18Cl2N2O2S
Molecular Weight289.23 g/mol
Exact Mass288.05
IUPAC NameN-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride
SMILESCN(O)Cc1ccc(CSCCN)o1.Cl.Cl
InChIInChI=1S/C9H16N2O2S.2ClH/c1-11(12)6-8-2-3-9(13-8)7-14-5-4-10;;/h2-3,12H,4-7,10H2,1H3;2*1H
InChIKeyQEEOVKJIGHESIH-UHFFFAOYSA-N
XLogP2.14
TPSA62.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-ethylhydroxylamine
CID 54401873
[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methanol
CID 14234538
(E)-3-[5-(2-aminoethylsulfanylmethyl)furan-2-yl]-N,N-dimethylprop-2-en-1-amine
CID 70536138
azane;1-[5-(ethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 21285273
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
CID 70398920
3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine
CID 14434275
1-[5-(2-imidazolidin-1-ylethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 67865220
4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid
CID 19806672
5-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,4-oxadiazole-3,5-diamine
CID 13486642
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-ethyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15961201
2-[(5-methoxyfuran-2-yl)methylsulfanyl]ethanol
CID 71398135
2-(2-bromoethylsulfanylmethyl)-5-ethylfuran
CID 165483369

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride?
The IUPAC name of N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride (CID 131712297) is N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride.
What is the SMILES notation for N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride?
The canonical SMILES for N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride is CN(O)Cc1ccc(CSCCN)o1.Cl.Cl.
What is the InChIKey of N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride?
The InChIKey is QEEOVKJIGHESIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S.2ClH/c1-11(12)6-8-2-3-9(13-8)7-14-5-4-10;;/h2-3,12H,4-7,10H2,1H3;2*1H.
What are the key properties of N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride?
N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride has a molecular weight of 289.23 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride is sourced from PubChem (CID 131712297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).