1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine

C17H15BrClNS — CID 82871496

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)ccc1C)c1csc2c(Br)cccc12
InChIInChI=1S/C17H15BrClNS/c1-10-6-7-11(19)8-13(10)16(20-2)14-9-21-17-12(14)4-3-5-15(17)18/h3-9,16,20H,1-2H3
InChIKeyNQNSKQXVOBSSBM-UHFFFAOYSA-N
MW380.74 g/mol
LogP5.93
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine

1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine (PubChem CID 82871496) has the molecular formula C17H15BrClNS and a molecular weight of 380.74 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine
PubChem CID82871496
Molecular FormulaC17H15BrClNS
Molecular Weight380.74 g/mol
Exact Mass378.98
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)ccc1C)c1csc2c(Br)cccc12
InChIInChI=1S/C17H15BrClNS/c1-10-6-7-11(19)8-13(10)16(20-2)14-9-21-17-12(14)4-3-5-15(17)18/h3-9,16,20H,1-2H3
InChIKeyNQNSKQXVOBSSBM-UHFFFAOYSA-N
XLogP5.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.74
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81131706
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
1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81264968
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-bromo-5-methylphenyl)-N-methylmethanamine
CID 104851379
7-bromo-3-[bromo-(2,4-dichlorophenyl)methyl]-1-benzothiophene
CID 81147356
(7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine
CID 82797767
7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene
CID 81146832
7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 81147736
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
7-bromo-3-[chloro-(2-fluoro-3-methylphenyl)methyl]-1-benzothiophene
CID 81477216

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine (CID 82871496) is 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine is CNC(c1cc(Cl)ccc1C)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine?
The InChIKey is NQNSKQXVOBSSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNS/c1-10-6-7-11(19)8-13(10)16(20-2)14-9-21-17-12(14)4-3-5-15(17)18/h3-9,16,20H,1-2H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine?
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine has a molecular weight of 380.74 g/mol, XLogP of 5.93, 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-(5-chloro-2-methylphenyl)-N-methylmethanamine is sourced from PubChem (CID 82871496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).