1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol

C14H16BrNOS — CID 102835062

IUPAC1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol
SMILESCc1sc(CNc2ccccc2C(C)O)cc1Br
InChIInChI=1S/C14H16BrNOS/c1-9(17)12-5-3-4-6-14(12)16-8-11-7-13(15)10(2)18-11/h3-7,9,16-17H,8H2,1-2H3
InChIKeyOZQQXWGDJPRYNK-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.48
Rot. Bonds4

About 1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol

1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol (PubChem CID 102835062) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol
PubChem CID102835062
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol
SMILESCc1sc(CNc2ccccc2C(C)O)cc1Br
InChIInChI=1S/C14H16BrNOS/c1-9(17)12-5-3-4-6-14(12)16-8-11-7-13(15)10(2)18-11/h3-7,9,16-17H,8H2,1-2H3
InChIKeyOZQQXWGDJPRYNK-UHFFFAOYSA-N
XLogP4.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol?
The IUPAC name of 1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol (CID 102835062) is 1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol.
What is the SMILES notation for 1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol?
The canonical SMILES for 1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol is Cc1sc(CNc2ccccc2C(C)O)cc1Br.
What is the InChIKey of 1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol?
The InChIKey is OZQQXWGDJPRYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-9(17)12-5-3-4-6-14(12)16-8-11-7-13(15)10(2)18-11/h3-7,9,16-17H,8H2,1-2H3.
What are the key properties of 1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol?
1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol has a molecular weight of 326.26 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol is sourced from PubChem (CID 102835062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).