N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine

C13H21NO2S — CID 106723290

IUPACN-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine
SMILESCc1cccc(CNCCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C13H21NO2S/c1-11(2)17(15,16)8-7-14-10-13-6-4-5-12(3)9-13/h4-6,9,11,14H,7-8,10H2,1-3H3
InChIKeyHJULADJJLGIVDB-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.91
Rot. Bonds6

About N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine

N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine (PubChem CID 106723290) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine
PubChem CID106723290
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine
SMILESCc1cccc(CNCCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C13H21NO2S/c1-11(2)17(15,16)8-7-14-10-13-6-4-5-12(3)9-13/h4-6,9,11,14H,7-8,10H2,1-3H3
InChIKeyHJULADJJLGIVDB-UHFFFAOYSA-N
XLogP1.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723148
[3-[(2-propan-2-ylsulfonylethylamino)methyl]phenyl]methanol
CID 107230378
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906
N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine
CID 106723289
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene
CID 106734624
2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine
CID 106729560
1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 66917095
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-methylphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 29282807

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine?
The IUPAC name of N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine (CID 106723290) is N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine is Cc1cccc(CNCCS(=O)(=O)C(C)C)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine?
The InChIKey is HJULADJJLGIVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-11(2)17(15,16)8-7-14-10-13-6-4-5-12(3)9-13/h4-6,9,11,14H,7-8,10H2,1-3H3.
What are the key properties of N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine?
N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine has a molecular weight of 255.38 g/mol, XLogP of 1.91, 6 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-propan-2-ylsulfonylethanamine is sourced from PubChem (CID 106723290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).