N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine

C11H15Cl2NO2S — CID 103643069

IUPACN-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H15Cl2NO2S/c1-2-17(15,16)6-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyDMXZYCLDVFKDNP-UHFFFAOYSA-N
MW296.22 g/mol
LogP2.52
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine

N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine (PubChem CID 103643069) has the molecular formula C11H15Cl2NO2S and a molecular weight of 296.22 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
PubChem CID103643069
Molecular FormulaC11H15Cl2NO2S
Molecular Weight296.22 g/mol
Exact Mass295.02
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H15Cl2NO2S/c1-2-17(15,16)6-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyDMXZYCLDVFKDNP-UHFFFAOYSA-N
XLogP2.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine
CID 106833820
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215667
N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine
CID 103991082
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906
N-[(3,4-dichlorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 48563474
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294365
2-ethylsulfonyl-N-[(4-phenylphenyl)methyl]ethanamine
CID 103643079
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine (CID 103643069) is N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine is CCS(=O)(=O)CCNCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine?
The InChIKey is DMXZYCLDVFKDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO2S/c1-2-17(15,16)6-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine?
N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine has a molecular weight of 296.22 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine is sourced from PubChem (CID 103643069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).