N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine

C13H21NO2S — CID 106723289

IUPACN-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1cccc(C)c1
InChIInChI=1S/C13H21NO2S/c1-3-8-17(15,16)9-7-14-11-13-6-4-5-12(2)10-13/h4-6,10,14H,3,7-9,11H2,1-2H3
InChIKeyFKFSXZATYQKVNI-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.91
Rot. Bonds7

About N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine

N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine (PubChem CID 106723289) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine
PubChem CID106723289
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1cccc(C)c1
InChIInChI=1S/C13H21NO2S/c1-3-8-17(15,16)9-7-14-11-13-6-4-5-12(2)10-13/h4-6,10,14H,3,7-9,11H2,1-2H3
InChIKeyFKFSXZATYQKVNI-UHFFFAOYSA-N
XLogP1.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.91
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

2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906
N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723290
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine
CID 106723077
N-[(3-ethoxyphenyl)methyl]-2-ethylsulfonylethanamine
CID 60871815
3-[(3-methylphenyl)methylamino]-N,N-dipropylpropanamide
CID 109019631
N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 71930850
2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 51119420
N'-[2-[2-[(3-methylphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69241095
N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine
CID 106833820
N-[(3-methylphenyl)methyl]-2-(propylsulfonylamino)acetamide
CID 112992190
[3-[(3-ethylsulfonylpropylamino)methyl]phenyl]methanol
CID 107230636

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine?
The IUPAC name of N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine (CID 106723289) is N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine is CCCS(=O)(=O)CCNCc1cccc(C)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine?
The InChIKey is FKFSXZATYQKVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-8-17(15,16)9-7-14-11-13-6-4-5-12(2)10-13/h4-6,10,14H,3,7-9,11H2,1-2H3.
What are the key properties of N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine?
N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine has a molecular weight of 255.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine is sourced from PubChem (CID 106723289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).