N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine

C12H19NO2S — CID 61030356

IUPACN-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine
SMILESCc1cc(C)cc(CNCCS(C)(=O)=O)c1
InChIInChI=1S/C12H19NO2S/c1-10-6-11(2)8-12(7-10)9-13-4-5-16(3,14)15/h6-8,13H,4-5,9H2,1-3H3
InChIKeyRNHFTHJNTRWNEZ-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.44
Rot. Bonds5

About N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine

N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine (PubChem CID 61030356) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine
PubChem CID61030356
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine
SMILESCc1cc(C)cc(CNCCS(C)(=O)=O)c1
InChIInChI=1S/C12H19NO2S/c1-10-6-11(2)8-12(7-10)9-13-4-5-16(3,14)15/h6-8,13H,4-5,9H2,1-3H3
InChIKeyRNHFTHJNTRWNEZ-UHFFFAOYSA-N
XLogP1.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine
CID 103991082
N-[(2,5-dimethylfuran-3-yl)methyl]-2-methylsulfonylethanamine
CID 115876171
N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79551848
2-fluoro-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 107685628
3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine
CID 65026271
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906
2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 79831222
2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 107740696
2-methoxy-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 54932020
2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 54932029
4-[[(3,5-dimethylphenyl)methylamino]methyl]benzenesulfonamide
CID 60686955
N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723290

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine (CID 61030356) is N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine is Cc1cc(C)cc(CNCCS(C)(=O)=O)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine?
The InChIKey is RNHFTHJNTRWNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-10-6-11(2)8-12(7-10)9-13-4-5-16(3,14)15/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine?
N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine has a molecular weight of 241.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 61030356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).