N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine

C11H17NO3S — CID 43807214

IUPACN-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine
SMILESCNCCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H17NO3S/c1-12-8-3-9-15-10-4-6-11(7-5-10)16(2,13)14/h4-7,12H,3,8-9H2,1-2H3
InChIKeyXEIRCWCBCUQXQM-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.08
Rot. Bonds6

About N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine

N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine (PubChem CID 43807214) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine
PubChem CID43807214
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC NameN-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine
SMILESCNCCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H17NO3S/c1-12-8-3-9-15-10-4-6-11(7-5-10)16(2,13)14/h4-7,12H,3,8-9H2,1-2H3
InChIKeyXEIRCWCBCUQXQM-UHFFFAOYSA-N
XLogP1.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine?
The IUPAC name of N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine (CID 43807214) is N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine.
What is the SMILES notation for N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine?
The canonical SMILES for N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine is CNCCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine?
The InChIKey is XEIRCWCBCUQXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-12-8-3-9-15-10-4-6-11(7-5-10)16(2,13)14/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine?
N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine has a molecular weight of 243.33 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methylsulfonylphenoxy)propan-1-amine is sourced from PubChem (CID 43807214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).