2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine

C13H20ClNO3S — CID 62584689

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
SMILESCc1cc(OCCNCCS(C)(=O)=O)cc(C)c1Cl
InChIInChI=1S/C13H20ClNO3S/c1-10-8-12(9-11(2)13(10)14)18-6-4-15-5-7-19(3,16)17/h8-9,15H,4-7H2,1-3H3
InChIKeyXERHIRFQVURSTC-UHFFFAOYSA-N
MW305.83 g/mol
LogP1.97
Rot. Bonds7

About 2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine

2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine (PubChem CID 62584689) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
PubChem CID62584689
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
SMILESCc1cc(OCCNCCS(C)(=O)=O)cc(C)c1Cl
InChIInChI=1S/C13H20ClNO3S/c1-10-8-12(9-11(2)13(10)14)18-6-4-15-5-7-19(3,16)17/h8-9,15H,4-7H2,1-3H3
InChIKeyXERHIRFQVURSTC-UHFFFAOYSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 51.97
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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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 62572163
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62582646
4-(4-chloro-3,5-dimethylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 62584314
2-(3-fluorophenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 62571065
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 63517711
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine
CID 39394396
2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55162497
2-[5-(4-chloro-3,5-dimethylphenoxy)pentylamino]ethanol
CID 2250138
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-phenylpropane-1-sulfonamide
CID 113103120
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 113103104
N,N-diethyl-3-[2-(2-methylsulfonylethylamino)ethoxy]aniline
CID 62583401

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine (CID 62584689) is 2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine is Cc1cc(OCCNCCS(C)(=O)=O)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
The InChIKey is XERHIRFQVURSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-10-8-12(9-11(2)13(10)14)18-6-4-15-5-7-19(3,16)17/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine has a molecular weight of 305.83 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine is sourced from PubChem (CID 62584689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).