2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol

C17H22BrNOS — CID 106046953

IUPAC2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol
SMILESCC(C)c1ccc(C(O)CNCCc2ccc(Br)s2)cc1
InChIInChI=1S/C17H22BrNOS/c1-12(2)13-3-5-14(6-4-13)16(20)11-19-10-9-15-7-8-17(18)21-15/h3-8,12,16,19-20H,9-11H2,1-2H3
InChIKeyCGUXISKUJYIITG-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.50
Rot. Bonds7

About 2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol

2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol (PubChem CID 106046953) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol
PubChem CID106046953
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC Name2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol
SMILESCC(C)c1ccc(C(O)CNCCc2ccc(Br)s2)cc1
InChIInChI=1S/C17H22BrNOS/c1-12(2)13-3-5-14(6-4-13)16(20)11-19-10-9-15-7-8-17(18)21-15/h3-8,12,16,19-20H,9-11H2,1-2H3
InChIKeyCGUXISKUJYIITG-UHFFFAOYSA-N
XLogP4.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-chlorophenyl)ethanol
CID 106046807
(2R)-1-[2-(5-bromothiophen-2-yl)ethylamino]propan-2-ol
CID 96666636
N-[2-(5-bromothiophen-2-yl)ethyl]-2-methylpentan-1-amine
CID 106043149
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate
CID 106037128
2-(2-methylsulfanylethylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 63964232
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
CID 115256232
2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol
CID 78953766
N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbutan-2-amine
CID 115712476
2-(5-bromothiophen-2-yl)-N-iodoethanamine
CID 134427981
2-(3-methylsulfanylpropylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 63967355
4-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]butanoic acid
CID 82312764

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol (CID 106046953) is 2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol is CC(C)c1ccc(C(O)CNCCc2ccc(Br)s2)cc1.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol?
The InChIKey is CGUXISKUJYIITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-12(2)13-3-5-14(6-4-13)16(20)11-19-10-9-15-7-8-17(18)21-15/h3-8,12,16,19-20H,9-11H2,1-2H3.
What are the key properties of 2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol?
2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol has a molecular weight of 368.34 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol is sourced from PubChem (CID 106046953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).