N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline

C15H16BrNOS — CID 103604397

IUPACN-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCCOc1ccc(Br)cc1
InChIInChI=1S/C15H16BrNOS/c1-19-15-5-3-2-4-14(15)17-10-11-18-13-8-6-12(16)7-9-13/h2-9,17H,10-11H2,1H3
InChIKeyUSDUGVGYWWBPAY-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.66
Rot. Bonds6

About N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline

N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline (PubChem CID 103604397) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline
PubChem CID103604397
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCCOc1ccc(Br)cc1
InChIInChI=1S/C15H16BrNOS/c1-19-15-5-3-2-4-14(15)17-10-11-18-13-8-6-12(16)7-9-13/h2-9,17H,10-11H2,1H3
InChIKeyUSDUGVGYWWBPAY-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 107644523
N-[2-(4-bromophenoxy)ethyl]-2-ethoxyaniline
CID 63488256
N-[2-(4-bromophenoxy)ethyl]-3-fluoro-2-methylaniline
CID 63490686
N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline
CID 61063112
4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline
CID 63648942
N-(3-methoxypropyl)-2-methylsulfanylaniline
CID 103696970
5-bromo-N-[2-(4-bromophenoxy)ethyl]-2-fluoroaniline
CID 63488371
3-bromo-N-[2-(4-bromophenoxy)ethyl]-2-(methoxymethyl)aniline
CID 63491176
N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline
CID 107644761
N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline
CID 60680640
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572745
2-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 60679505

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline (CID 103604397) is N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline is CSc1ccccc1NCCOc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline?
The InChIKey is USDUGVGYWWBPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-19-15-5-3-2-4-14(15)17-10-11-18-13-8-6-12(16)7-9-13/h2-9,17H,10-11H2,1H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline?
N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline has a molecular weight of 338.27 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline is sourced from PubChem (CID 103604397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).