1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine

C14H23BrN2S — CID 82969017

IUPAC1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1SCCN(C)C
InChIInChI=1S/C14H23BrN2S/c1-5-16-11(2)13-7-6-12(15)10-14(13)18-9-8-17(3)4/h6-7,10-11,16H,5,8-9H2,1-4H3
InChIKeyQYEFRFNFIDTDNF-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.77
Rot. Bonds7

About 1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine

1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine (PubChem CID 82969017) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine
PubChem CID82969017
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC Name1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1SCCN(C)C
InChIInChI=1S/C14H23BrN2S/c1-5-16-11(2)13-7-6-12(15)10-14(13)18-9-8-17(3)4/h6-7,10-11,16H,5,8-9H2,1-4H3
InChIKeyQYEFRFNFIDTDNF-UHFFFAOYSA-N
XLogP3.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
CID 82969763
1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine
CID 82970000
1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 103288726
1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanol
CID 82973304
5-bromo-N,N-diethyl-2-[1-(ethylamino)ethyl]aniline
CID 82971768
1-(4-bromo-2-pyridin-4-ylsulfanylphenyl)-N-ethylethanamine
CID 82969170
N-[1-(2,4-dibromophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 60781144
1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82969089
1-(4-bromo-2-cyclohexylsulfanylphenyl)-N-ethylethanamine
CID 82968989
2-[5-bromo-2-[1-(ethylamino)ethyl]-N-propylanilino]ethanol
CID 82971735
2-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]ethanol
CID 82971726
N-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-N-methyloxan-4-amine
CID 82971887

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine (CID 82969017) is 1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1SCCN(C)C.
What is the InChIKey of 1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine?
The InChIKey is QYEFRFNFIDTDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-5-16-11(2)13-7-6-12(15)10-14(13)18-9-8-17(3)4/h6-7,10-11,16H,5,8-9H2,1-4H3.
What are the key properties of 1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine?
1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine has a molecular weight of 331.32 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 82969017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).