2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine

C12H18ClNO3S — CID 62572163

IUPAC2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
SMILESCc1cc(Cl)ccc1OCCNCCS(C)(=O)=O
InChIInChI=1S/C12H18ClNO3S/c1-10-9-11(13)3-4-12(10)17-7-5-14-6-8-18(2,15)16/h3-4,9,14H,5-8H2,1-2H3
InChIKeyJXJZUQPEPWDFIN-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.66
Rot. Bonds7

About 2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine

2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine (PubChem CID 62572163) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
PubChem CID62572163
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
SMILESCc1cc(Cl)ccc1OCCNCCS(C)(=O)=O
InChIInChI=1S/C12H18ClNO3S/c1-10-9-11(13)3-4-12(10)17-7-5-14-6-8-18(2,15)16/h3-4,9,14H,5-8H2,1-2H3
InChIKeyJXJZUQPEPWDFIN-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.66
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-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55162497
N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine
CID 29015804
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 62584689
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
CID 113102632
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405
2-(2-methoxyphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55024329
N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113102633
5-chloro-2-(2-methylsulfonylethoxy)aniline
CID 56828923
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
2-[2-(4-chloro-2-methylphenoxy)ethylamino]guanidine
CID 95455698
2-(2,6-difluorophenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 81270109
4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
CID 54799222

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine (CID 62572163) is 2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine is Cc1cc(Cl)ccc1OCCNCCS(C)(=O)=O.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
The InChIKey is JXJZUQPEPWDFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-10-9-11(13)3-4-12(10)17-7-5-14-6-8-18(2,15)16/h3-4,9,14H,5-8H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine has a molecular weight of 291.80 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine is sourced from PubChem (CID 62572163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).