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

C16H24BrNS — CID 82970000

IUPAC1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1SCC1CCCC1
InChIInChI=1S/C16H24BrNS/c1-3-18-12(2)15-9-8-14(17)10-16(15)19-11-13-6-4-5-7-13/h8-10,12-13,18H,3-7,11H2,1-2H3
InChIKeyUZUDISXUKKOHJR-UHFFFAOYSA-N
MW342.35 g/mol
LogP5.40
Rot. Bonds6

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

1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine (PubChem CID 82970000) has the molecular formula C16H24BrNS and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine
PubChem CID82970000
Molecular FormulaC16H24BrNS
Molecular Weight342.35 g/mol
Exact Mass341.08
IUPAC Name1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1SCC1CCCC1
InChIInChI=1S/C16H24BrNS/c1-3-18-12(2)15-9-8-14(17)10-16(15)19-11-13-6-4-5-7-13/h8-10,12-13,18H,3-7,11H2,1-2H3
InChIKeyUZUDISXUKKOHJR-UHFFFAOYSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-cyclohexylsulfanylphenyl)-N-ethylethanamine
CID 82968989
1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
CID 82969763
N-[1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 106494757
1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine
CID 82969017
1-[4-bromo-2-(cyclobutylmethoxy)phenyl]-N-ethylethanamine
CID 102947699
1-[5-bromo-2-(cyclopentylmethoxy)phenyl]-N-ethylethanamine
CID 63500340
1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82969089
N-(cyclopentylmethyl)-1-(2,4-dibromophenyl)ethanamine
CID 60781569
1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 103288726
1-[4-bromo-2-(3-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 82972044
1-[4-bromo-2-(3-ethylcyclohexyl)oxyphenyl]-N-ethylethanamine
CID 82953599
2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]cyclopentan-1-ol
CID 102947682

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine (CID 82970000) is 1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1SCC1CCCC1.
What is the InChIKey of 1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine?
The InChIKey is UZUDISXUKKOHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNS/c1-3-18-12(2)15-9-8-14(17)10-16(15)19-11-13-6-4-5-7-13/h8-10,12-13,18H,3-7,11H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine?
1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine has a molecular weight of 342.35 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82970000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).