1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine

C17H15Br2NS — CID 104851379

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)cc(Br)c1)c1csc2c(Br)cccc12
InChIInChI=1S/C17H15Br2NS/c1-10-6-11(8-12(18)7-10)16(20-2)14-9-21-17-13(14)4-3-5-15(17)19/h3-9,16,20H,1-2H3
InChIKeyZFUOHHUTMFJHIM-UHFFFAOYSA-N
MW425.19 g/mol
LogP6.04
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine

1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine (PubChem CID 104851379) has the molecular formula C17H15Br2NS and a molecular weight of 425.19 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine
PubChem CID104851379
Molecular FormulaC17H15Br2NS
Molecular Weight425.19 g/mol
Exact Mass422.93
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)cc(Br)c1)c1csc2c(Br)cccc12
InChIInChI=1S/C17H15Br2NS/c1-10-6-11(8-12(18)7-10)16(20-2)14-9-21-17-13(14)4-3-5-15(17)19/h3-9,16,20H,1-2H3
InChIKeyZFUOHHUTMFJHIM-UHFFFAOYSA-N
XLogP6.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.19
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 81132190
1-(7-bromo-1-benzothiophen-3-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81480330
(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine
CID 81142574
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine
CID 82871496
1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81131706
(7-bromo-1-benzothiophen-3-yl)-(3-methylphenyl)methanol
CID 81153234
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine
CID 106684548
1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81264968
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-5-methylphenyl)methanol
CID 81324957
1-(3-bromo-5-methylphenyl)-1-(2,5-dimethylthiophen-3-yl)-N-methylmethanamine
CID 104851175
7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 81147736
7-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-1-benzothiophene
CID 81152926

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine (CID 104851379) is 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine is CNC(c1cc(C)cc(Br)c1)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine?
The InChIKey is ZFUOHHUTMFJHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NS/c1-10-6-11(8-12(18)7-10)16(20-2)14-9-21-17-13(14)4-3-5-15(17)19/h3-9,16,20H,1-2H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine?
1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine has a molecular weight of 425.19 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine is sourced from PubChem (CID 104851379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).