2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine

C14H20BrNS — CID 63820383

IUPAC2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine
SMILESNCCc1ccc(Br)cc1SCC1CCCC1
InChIInChI=1S/C14H20BrNS/c15-13-6-5-12(7-8-16)14(9-13)17-10-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8,10,16H2
InChIKeyPWQQESNMCWRPHY-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.23
Rot. Bonds5

About 2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine

2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine (PubChem CID 63820383) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine
PubChem CID63820383
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine
SMILESNCCc1ccc(Br)cc1SCC1CCCC1
InChIInChI=1S/C14H20BrNS/c15-13-6-5-12(7-8-16)14(9-13)17-10-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8,10,16H2
InChIKeyPWQQESNMCWRPHY-UHFFFAOYSA-N
XLogP4.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine?
The IUPAC name of 2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine (CID 63820383) is 2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine is NCCc1ccc(Br)cc1SCC1CCCC1.
What is the InChIKey of 2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine?
The InChIKey is PWQQESNMCWRPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c15-13-6-5-12(7-8-16)14(9-13)17-10-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8,10,16H2.
What are the key properties of 2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine?
2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine has a molecular weight of 314.29 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 63820383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).