N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride

C11H19BrClNS2 — CID 115614482

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride
SMILESCC(C)(C)SCCNCc1ccc(Br)s1.Cl
InChIInChI=1S/C11H18BrNS2.ClH/c1-11(2,3)14-7-6-13-8-9-4-5-10(12)15-9;/h4-5,13H,6-8H2,1-3H3;1H
InChIKeyBXERHHUGMNISFS-UHFFFAOYSA-N
MW344.77 g/mol
LogP4.55
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride

N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride (PubChem CID 115614482) has the molecular formula C11H19BrClNS2 and a molecular weight of 344.77 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride
PubChem CID115614482
Molecular FormulaC11H19BrClNS2
Molecular Weight344.77 g/mol
Exact Mass342.98
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride
SMILESCC(C)(C)SCCNCc1ccc(Br)s1.Cl
InChIInChI=1S/C11H18BrNS2.ClH/c1-11(2,3)14-7-6-13-8-9-4-5-10(12)15-9;/h4-5,13H,6-8H2,1-3H3;1H
InChIKeyBXERHHUGMNISFS-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 54.55
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-[(5-bromothiophen-2-yl)methyl]-N'-tert-butylethane-1,2-diamine
CID 79256811
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine
CID 62578173
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
N-[(5-bromothiophen-2-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923022
N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104561851
2-tert-butylsulfanyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 115614481
N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride
CID 91663076
4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637
N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine
CID 106844681
N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584884

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride (CID 115614482) is N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride is CC(C)(C)SCCNCc1ccc(Br)s1.Cl.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride?
The InChIKey is BXERHHUGMNISFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNS2.ClH/c1-11(2,3)14-7-6-13-8-9-4-5-10(12)15-9;/h4-5,13H,6-8H2,1-3H3;1H.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride?
N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride has a molecular weight of 344.77 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride is sourced from PubChem (CID 115614482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).