1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine

C13H13Br2NOS — CID 102946185

IUPAC1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1OCc1sccc1Br
InChIInChI=1S/C13H13Br2NOS/c1-8(16)10-3-2-9(14)6-12(10)17-7-13-11(15)4-5-18-13/h2-6,8H,7,16H2,1H3
InChIKeyKSTISEXRTPLJDC-UHFFFAOYSA-N
MW391.13 g/mol
LogP4.87
Rot. Bonds4

About 1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine

1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine (PubChem CID 102946185) has the molecular formula C13H13Br2NOS and a molecular weight of 391.13 g/mol. Its IUPAC name is 1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
PubChem CID102946185
Molecular FormulaC13H13Br2NOS
Molecular Weight391.13 g/mol
Exact Mass388.91
IUPAC Name1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1OCc1sccc1Br
InChIInChI=1S/C13H13Br2NOS/c1-8(16)10-3-2-9(14)6-12(10)17-7-13-11(15)4-5-18-13/h2-6,8H,7,16H2,1H3
InChIKeyKSTISEXRTPLJDC-UHFFFAOYSA-N
XLogP4.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.13
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[4-bromo-2-(thiophen-2-ylmethoxy)phenyl]ethanamine
CID 102946837
(1S)-1-[2-[(3-bromothiophen-2-yl)methoxy]-5-chlorophenyl]ethanamine
CID 63366655
(1R)-1-[4-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanamine
CID 102946671
1-[2-[(3-bromothiophen-2-yl)methoxy]-4-methylphenyl]ethanol
CID 63651959
1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 102946440
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
(1S)-1-[4-bromo-2-(2-thiophen-2-ylethoxy)phenyl]ethanamine
CID 102947209
(1R)-1-[4-bromo-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 102946677
(1S)-1-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 78932867
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 82975522
(1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 102947145

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine (CID 102946185) is 1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine is CC(N)c1ccc(Br)cc1OCc1sccc1Br.
What is the InChIKey of 1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine?
The InChIKey is KSTISEXRTPLJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NOS/c1-8(16)10-3-2-9(14)6-12(10)17-7-13-11(15)4-5-18-13/h2-6,8H,7,16H2,1H3.
What are the key properties of 1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine?
1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine has a molecular weight of 391.13 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 102946185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).