N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine

C12H20N2O2S — CID 115226420

IUPACN'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine
SMILESCC(C)(CNCN)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H20N2O2S/c1-12(2,8-14-9-13)10-4-6-11(7-5-10)17(3,15)16/h4-7,14H,8-9,13H2,1-3H3
InChIKeyIBEZFEUPPNESDO-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.87
Rot. Bonds5

About N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine

N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine (PubChem CID 115226420) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine.

Molecular Properties

Compound NameN'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine
PubChem CID115226420
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine
SMILESCC(C)(CNCN)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H20N2O2S/c1-12(2,8-14-9-13)10-4-6-11(7-5-10)17(3,15)16/h4-7,14H,8-9,13H2,1-3H3
InChIKeyIBEZFEUPPNESDO-UHFFFAOYSA-N
XLogP0.87
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine 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

1-amino-2-(4-methylsulfonylphenyl)propan-2-ol
CID 62773186
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
N'-[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]methanediamine
CID 115226389
2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde
CID 150870530
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
2-(4-ethylsulfonylphenyl)-2-methylpropan-1-amine
CID 82477614
2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine
CID 113283230
3-amino-3-(4-methylsulfonylphenyl)butanoic acid
CID 64664945
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109464975
ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate
CID 65236567
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
4-methylsulfonylbenzohydrazide
CID 11042107

Frequently Asked Questions

What is the IUPAC name of N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine?
The IUPAC name of N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine (CID 115226420) is N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine.
What is the SMILES notation for N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine?
The canonical SMILES for N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine is CC(C)(CNCN)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine?
The InChIKey is IBEZFEUPPNESDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,8-14-9-13)10-4-6-11(7-5-10)17(3,15)16/h4-7,14H,8-9,13H2,1-3H3.
What are the key properties of N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine?
N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine has a molecular weight of 256.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-methyl-2-(4-methylsulfonylphenyl)propyl]methanediamine is sourced from PubChem (CID 115226420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).