N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine

C16H27NO2S — CID 107758671

IUPACN-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine
SMILESCCCCCS(=O)(=O)CC(NCC)c1cccc(C)c1
InChIInChI=1S/C16H27NO2S/c1-4-6-7-11-20(18,19)13-16(17-5-2)15-10-8-9-14(3)12-15/h8-10,12,16-17H,4-7,11,13H2,1-3H3
InChIKeySEQVRJSLLBPYPD-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.25
Rot. Bonds9

About N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine

N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine (PubChem CID 107758671) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine.

Molecular Properties

Compound NameN-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine
PubChem CID107758671
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine
SMILESCCCCCS(=O)(=O)CC(NCC)c1cccc(C)c1
InChIInChI=1S/C16H27NO2S/c1-4-6-7-11-20(18,19)13-16(17-5-2)15-10-8-9-14(3)12-15/h8-10,12,16-17H,4-7,11,13H2,1-3H3
InChIKeySEQVRJSLLBPYPD-UHFFFAOYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.25
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-ethyl-1-(4-methylphenyl)-2-pentylsulfonylethanamine
CID 107758684
N-ethyl-1-(3-methylphenyl)butan-1-amine
CID 60818713
N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine
CID 107758512
N-[2-(2-methylbutylsulfonyl)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 107759698
N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine
CID 62473096
2-butylsulfonyl-N-ethyl-1-(4-propylphenyl)ethanamine
CID 64674358
[4-ethylsulfonyl-1-(3-methylphenyl)butyl]hydrazine
CID 105200654
1-(3-methoxyphenyl)-N-methyl-2-pentylsulfonylethanamine
CID 107758622
2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64675735
N-ethyl-2-(2-methylsulfonylethylsulfonyl)-1-phenylethanamine
CID 64646605
3-(ethylamino)-3-(3-methylphenyl)propan-1-ol
CID 64812392
N,3-diethyl-1-(3-methylphenyl)pentan-1-amine
CID 82922212

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine?
The IUPAC name of N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine (CID 107758671) is N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine.
What is the SMILES notation for N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine?
The canonical SMILES for N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine is CCCCCS(=O)(=O)CC(NCC)c1cccc(C)c1.
What is the InChIKey of N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine?
The InChIKey is SEQVRJSLLBPYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-4-6-7-11-20(18,19)13-16(17-5-2)15-10-8-9-14(3)12-15/h8-10,12,16-17H,4-7,11,13H2,1-3H3.
What are the key properties of N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine?
N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine has a molecular weight of 297.46 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methylphenyl)-2-pentylsulfonylethanamine is sourced from PubChem (CID 107758671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).