4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol

C14H16BrNOS — CID 106953702

IUPAC4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol
SMILESCc1cc(NCc2cc(Br)c(C)s2)c(C)cc1O
InChIInChI=1S/C14H16BrNOS/c1-8-5-14(17)9(2)4-13(8)16-7-11-6-12(15)10(3)18-11/h4-6,16-17H,7H2,1-3H3
InChIKeyBRWQORBTPXSLDJ-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.75
Rot. Bonds3

About 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol

4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol (PubChem CID 106953702) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol.

Molecular Properties

Compound Name4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol
PubChem CID106953702
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol
SMILESCc1cc(NCc2cc(Br)c(C)s2)c(C)cc1O
InChIInChI=1S/C14H16BrNOS/c1-8-5-14(17)9(2)4-13(8)16-7-11-6-12(15)10(3)18-11/h4-6,16-17H,7H2,1-3H3
InChIKeyBRWQORBTPXSLDJ-UHFFFAOYSA-N
XLogP4.75
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.75
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

5-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylaniline
CID 102833355
3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,6-dimethylphenol
CID 102833788
4-[(5-bromofuran-2-yl)methylamino]-2,5-dimethylphenol
CID 106953616
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
CID 102830284
4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol
CID 106953832
1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol
CID 102835062
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 102836995
4-[(3,4-dimethylphenyl)methylamino]-2,5-dimethylphenol
CID 106953736
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102831498
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol?
The IUPAC name of 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol (CID 106953702) is 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol.
What is the SMILES notation for 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol?
The canonical SMILES for 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol is Cc1cc(NCc2cc(Br)c(C)s2)c(C)cc1O.
What is the InChIKey of 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol?
The InChIKey is BRWQORBTPXSLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-8-5-14(17)9(2)4-13(8)16-7-11-6-12(15)10(3)18-11/h4-6,16-17H,7H2,1-3H3.
What are the key properties of 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol?
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol has a molecular weight of 326.26 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol is sourced from PubChem (CID 106953702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).