4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol

C14H16BrNOS — CID 106953509

IUPAC4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol
SMILESCc1cc(NC(C)c2ccc(Br)s2)c(C)cc1O
InChIInChI=1S/C14H16BrNOS/c1-8-7-12(17)9(2)6-11(8)16-10(3)13-4-5-14(15)18-13/h4-7,10,16-17H,1-3H3
InChIKeyTVXOSBAOZPSUSU-UHFFFAOYSA-N
MW326.26 g/mol
LogP5.01
Rot. Bonds3

About 4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol

4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol (PubChem CID 106953509) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol.

Molecular Properties

Compound Name4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol
PubChem CID106953509
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol
SMILESCc1cc(NC(C)c2ccc(Br)s2)c(C)cc1O
InChIInChI=1S/C14H16BrNOS/c1-8-7-12(17)9(2)6-11(8)16-10(3)13-4-5-14(15)18-13/h4-7,10,16-17H,1-3H3
InChIKeyTVXOSBAOZPSUSU-UHFFFAOYSA-N
XLogP5.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.26
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline
CID 63418639
N-[3-[1-(5-bromothiophen-2-yl)ethylamino]-4-methylphenyl]acetamide
CID 61000928
methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate
CID 61000927
4-[1-(5-bromothiophen-2-yl)ethylamino]-N,3-dimethylbenzamide
CID 61001055
2,5-dimethyl-4-[1-(4-methylphenyl)ethylamino]phenol
CID 106953903
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 54897879
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
4-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 63419250
5-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2-fluoroaniline
CID 63423744
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
CID 104814957
2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile
CID 107803553
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methylpyridin-3-amine
CID 79042136

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol?
The IUPAC name of 4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol (CID 106953509) is 4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol.
What is the SMILES notation for 4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol?
The canonical SMILES for 4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol is Cc1cc(NC(C)c2ccc(Br)s2)c(C)cc1O.
What is the InChIKey of 4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol?
The InChIKey is TVXOSBAOZPSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-8-7-12(17)9(2)6-11(8)16-10(3)13-4-5-14(15)18-13/h4-7,10,16-17H,1-3H3.
What are the key properties of 4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol?
4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol has a molecular weight of 326.26 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol is sourced from PubChem (CID 106953509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).