1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine

C14H15Br2NOS — CID 102947360

IUPAC1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCc1ccc(Br)s1
InChIInChI=1S/C14H15Br2NOS/c1-9(17-2)12-5-3-10(15)7-13(12)18-8-11-4-6-14(16)19-11/h3-7,9,17H,8H2,1-2H3
InChIKeyNKVYYNQWNJXLGD-UHFFFAOYSA-N
MW405.16 g/mol
LogP5.13
Rot. Bonds5

About 1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine

1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine (PubChem CID 102947360) has the molecular formula C14H15Br2NOS and a molecular weight of 405.16 g/mol. Its IUPAC name is 1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
PubChem CID102947360
Molecular FormulaC14H15Br2NOS
Molecular Weight405.16 g/mol
Exact Mass402.92
IUPAC Name1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCc1ccc(Br)s1
InChIInChI=1S/C14H15Br2NOS/c1-9(17-2)12-5-3-10(15)7-13(12)18-8-11-4-6-14(16)19-11/h3-7,9,17H,8H2,1-2H3
InChIKeyNKVYYNQWNJXLGD-UHFFFAOYSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.16
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947555
1-[2-[(5-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]-N-methylethanamine
CID 82000633
1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine
CID 102947565
1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
CID 102947422
1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine
CID 102947591
1-[4-bromo-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]-N-methylethanamine
CID 102947315
1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine
CID 102947338
N-[1-[2-[(5-bromothiophen-2-yl)methoxy]-4-fluorophenyl]ethyl]propan-1-amine
CID 63485328
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 82975373
1-[4-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-methylethanamine
CID 102947520
(1R)-1-[2-[(5-bromothiophen-2-yl)methoxy]-4-methylphenyl]ethanol
CID 63650136
1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 102947327

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine (CID 102947360) is 1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1OCc1ccc(Br)s1.
What is the InChIKey of 1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine?
The InChIKey is NKVYYNQWNJXLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NOS/c1-9(17-2)12-5-3-10(15)7-13(12)18-8-11-4-6-14(16)19-11/h3-7,9,17H,8H2,1-2H3.
What are the key properties of 1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine?
1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine has a molecular weight of 405.16 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 102947360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).