2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine

C13H20BrNS — CID 107749006

IUPAC2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine
SMILESCCC(C)CSC(CN)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNS/c1-3-10(2)9-16-13(8-15)11-4-6-12(14)7-5-11/h4-7,10,13H,3,8-9,15H2,1-2H3
InChIKeyJMSQAQHJTUKGRU-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.23
Rot. Bonds6

About 2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine

2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine (PubChem CID 107749006) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine
PubChem CID107749006
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine
SMILESCCC(C)CSC(CN)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNS/c1-3-10(2)9-16-13(8-15)11-4-6-12(14)7-5-11/h4-7,10,13H,3,8-9,15H2,1-2H3
InChIKeyJMSQAQHJTUKGRU-UHFFFAOYSA-N
XLogP4.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
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-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine?
The IUPAC name of 2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine (CID 107749006) is 2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine?
The canonical SMILES for 2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine is CCC(C)CSC(CN)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine?
The InChIKey is JMSQAQHJTUKGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-3-10(2)9-16-13(8-15)11-4-6-12(14)7-5-11/h4-7,10,13H,3,8-9,15H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine?
2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine has a molecular weight of 302.28 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-(2-methylbutylsulfanyl)ethanamine is sourced from PubChem (CID 107749006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).