N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine

C11H16INS — CID 112700451

IUPACN-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine
SMILESCSCCN(C)Cc1ccc(I)cc1
InChIInChI=1S/C11H16INS/c1-13(7-8-14-2)9-10-3-5-11(12)6-4-10/h3-6H,7-9H2,1-2H3
InChIKeyXUSNWZYXARVEFD-UHFFFAOYSA-N
MW321.23 g/mol
LogP3.09
Rot. Bonds5

About N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine

N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine (PubChem CID 112700451) has the molecular formula C11H16INS and a molecular weight of 321.23 g/mol. Its IUPAC name is N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine
PubChem CID112700451
Molecular FormulaC11H16INS
Molecular Weight321.23 g/mol
Exact Mass321.00
IUPAC NameN-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine
SMILESCSCCN(C)Cc1ccc(I)cc1
InChIInChI=1S/C11H16INS/c1-13(7-8-14-2)9-10-3-5-11(12)6-4-10/h3-6H,7-9H2,1-2H3
InChIKeyXUSNWZYXARVEFD-UHFFFAOYSA-N
XLogP3.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine?
The IUPAC name of N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine (CID 112700451) is N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine?
The canonical SMILES for N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine is CSCCN(C)Cc1ccc(I)cc1.
What is the InChIKey of N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine?
The InChIKey is XUSNWZYXARVEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INS/c1-13(7-8-14-2)9-10-3-5-11(12)6-4-10/h3-6H,7-9H2,1-2H3.
What are the key properties of N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine?
N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine has a molecular weight of 321.23 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)methyl]-N-methyl-2-methylsulfanylethanamine is sourced from PubChem (CID 112700451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).