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

C12H18BrNO3S — CID 55162497

IUPAC2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
SMILESCc1cc(Br)ccc1OCCNCCS(C)(=O)=O
InChIInChI=1S/C12H18BrNO3S/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
InChIKeySCTYPXXKNWZMKH-UHFFFAOYSA-N
MW336.25 g/mol
LogP1.77
Rot. Bonds7

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

2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine (PubChem CID 55162497) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
PubChem CID55162497
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
SMILESCc1cc(Br)ccc1OCCNCCS(C)(=O)=O
InChIInChI=1S/C12H18BrNO3S/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
InChIKeySCTYPXXKNWZMKH-UHFFFAOYSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine 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

2-(4-chloro-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 62572163
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63517078
N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
CID 63517402
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine
CID 63214231
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552
N-[2-(4-bromo-2-methylphenoxy)ethyl]aniline
CID 63214405
N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2297466
2-(2-methoxyphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55024329
3-(4-bromo-2-methylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63217089
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine (CID 55162497) is 2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine is Cc1cc(Br)ccc1OCCNCCS(C)(=O)=O.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
The InChIKey is SCTYPXXKNWZMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/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-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine?
2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine has a molecular weight of 336.25 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenoxy)-N-(2-methylsulfonylethyl)ethanamine is sourced from PubChem (CID 55162497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).