1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine

C15H17Br2NOS — CID 107722699

IUPAC1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine
SMILESCc1cc(OC(c2cc(Br)cs2)C(C)N)cc(C)c1Br
InChIInChI=1S/C15H17Br2NOS/c1-8-4-12(5-9(2)14(8)17)19-15(10(3)18)13-6-11(16)7-20-13/h4-7,10,15H,18H2,1-3H3
InChIKeyVOTDIIWHBNLDTB-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.36
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine

1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine (PubChem CID 107722699) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine
PubChem CID107722699
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC Name1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine
SMILESCc1cc(OC(c2cc(Br)cs2)C(C)N)cc(C)c1Br
InChIInChI=1S/C15H17Br2NOS/c1-8-4-12(5-9(2)14(8)17)19-15(10(3)18)13-6-11(16)7-20-13/h4-7,10,15H,18H2,1-3H3
InChIKeyVOTDIIWHBNLDTB-UHFFFAOYSA-N
XLogP5.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.18
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine
CID 107283434
1-(4-bromothiophen-2-yl)-1-(5-fluoro-2-methylphenoxy)propan-2-amine
CID 102980448
(1S)-1-(4-bromothiophen-2-yl)ethanamine
CID 64712232
1-(4-bromo-3,5-dimethylphenoxy)-1-(5-methylfuran-2-yl)propan-2-amine
CID 107722833
1-(4-bromothiophen-2-yl)-1-quinolin-7-yloxypropan-2-amine
CID 107313258
(1S)-1-(4-bromothiophen-2-yl)ethanamine;hydrochloride
CID 155903190
1-(4-bromo-3,5-dimethylphenoxy)-1-pyridin-2-ylpropan-2-amine
CID 107722871
1-(4-bromothiophen-2-yl)-1-(2,4-dimethylphenoxy)butan-2-amine
CID 63457964
1-(3-bromophenyl)-1-(4-chloro-3,5-dimethylphenoxy)propan-2-amine
CID 63459943
4-bromo-2-[(4-bromo-3,5-dimethylphenoxy)methyl]thiophene
CID 107723788
4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2,6-dimethylaniline
CID 107354261
1-(4-bromothiophen-2-yl)ethanol
CID 12792392

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine (CID 107722699) is 1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine is Cc1cc(OC(c2cc(Br)cs2)C(C)N)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine?
The InChIKey is VOTDIIWHBNLDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NOS/c1-8-4-12(5-9(2)14(8)17)19-15(10(3)18)13-6-11(16)7-20-13/h4-7,10,15H,18H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine?
1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine has a molecular weight of 419.18 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenoxy)-1-(4-bromothiophen-2-yl)propan-2-amine is sourced from PubChem (CID 107722699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).