2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine

C16H19NO2S — CID 115790732

IUPAC2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
SMILESCc1cccc(CC(N)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C16H19NO2S/c1-12-5-3-6-13(9-12)10-16(17)14-7-4-8-15(11-14)20(2,18)19/h3-9,11,16H,10,17H2,1-2H3
InChIKeyLRLNNBIJWJPMOX-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.64
Rot. Bonds4

About 2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine

2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine (PubChem CID 115790732) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
PubChem CID115790732
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
SMILESCc1cccc(CC(N)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C16H19NO2S/c1-12-5-3-6-13(9-12)10-16(17)14-7-4-8-15(11-14)20(2,18)19/h3-9,11,16H,10,17H2,1-2H3
InChIKeyLRLNNBIJWJPMOX-UHFFFAOYSA-N
XLogP2.64
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115788166
2-(3-fluorophenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115795669
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
1-(3-fluorophenyl)-2-(3-methylphenyl)ethanamine
CID 54945902
2-(3-bromo-5-fluorophenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 105015570
2-(5-bromo-3-pyridinyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 105036748
1-(3-methylsulfonylphenyl)-4-phenylbutan-1-amine
CID 115849458
(2R)-2-amino-2-(3-methylsulfonylphenyl)ethanol;hydrochloride
CID 127264657
3-[1-amino-2-(3-methylphenyl)ethyl]-N,N-dimethylaniline
CID 105091075
2-methoxy-1-(3-methylsulfonylphenyl)ethanamine
CID 112693329
[2-(3-methylphenyl)-1-(4-methylsulfonylphenyl)ethyl]hydrazine
CID 105284995
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine?
The IUPAC name of 2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine (CID 115790732) is 2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for 2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine?
The canonical SMILES for 2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine is Cc1cccc(CC(N)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine?
The InChIKey is LRLNNBIJWJPMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-12-5-3-6-13(9-12)10-16(17)14-7-4-8-15(11-14)20(2,18)19/h3-9,11,16H,10,17H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine?
2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine has a molecular weight of 289.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 115790732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).