N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline

C15H16BrNOS — CID 107644523

IUPACN-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCCOc1cccc(Br)c1
InChIInChI=1S/C15H16BrNOS/c1-19-15-8-3-2-7-14(15)17-9-10-18-13-6-4-5-12(16)11-13/h2-8,11,17H,9-10H2,1H3
InChIKeyFGWKHWVBQGZZME-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.66
Rot. Bonds6

About N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline

N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline (PubChem CID 107644523) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
PubChem CID107644523
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCCOc1cccc(Br)c1
InChIInChI=1S/C15H16BrNOS/c1-19-15-8-3-2-7-14(15)17-9-10-18-13-6-4-5-12(16)11-13/h2-8,11,17H,9-10H2,1H3
InChIKeyFGWKHWVBQGZZME-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-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 103604397
N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline
CID 65024389
2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 60731326
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 133298261
N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
CID 79769430
2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile
CID 47331206
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
CID 63490147
4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 107798049
1-N'-[2-(3-bromophenoxy)ethyl]ethane-1,1-diamine
CID 163538279
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline
CID 63488959

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline (CID 107644523) is N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline is CSc1ccccc1NCCOc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline?
The InChIKey is FGWKHWVBQGZZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-19-15-8-3-2-7-14(15)17-9-10-18-13-6-4-5-12(16)11-13/h2-8,11,17H,9-10H2,1H3.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline?
N-[2-(3-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-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline is sourced from PubChem (CID 107644523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).