(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine

C17H16BrNS — CID 81142574

IUPAC(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine
SMILESCc1cc(C)cc(C(N)c2csc3c(Br)cccc23)c1
InChIInChI=1S/C17H16BrNS/c1-10-6-11(2)8-12(7-10)16(19)14-9-20-17-13(14)4-3-5-15(17)18/h3-9,16H,19H2,1-2H3
InChIKeyYMHFFVVYKZILCY-UHFFFAOYSA-N
MW346.29 g/mol
LogP5.33
Rot. Bonds2

About (7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine

(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine (PubChem CID 81142574) has the molecular formula C17H16BrNS and a molecular weight of 346.29 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine
PubChem CID81142574
Molecular FormulaC17H16BrNS
Molecular Weight346.29 g/mol
Exact Mass345.02
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine
SMILESCc1cc(C)cc(C(N)c2csc3c(Br)cccc23)c1
InChIInChI=1S/C17H16BrNS/c1-10-6-11(2)8-12(7-10)16(19)14-9-20-17-13(14)4-3-5-15(17)18/h3-9,16H,19H2,1-2H3
InChIKeyYMHFFVVYKZILCY-UHFFFAOYSA-N
XLogP5.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.29
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7-bromo-1-benzothiophen-3-yl)-(4-bromophenyl)methanamine
CID 81141985
(7-bromo-1-benzothiophen-3-yl)-(3-methylphenyl)methanol
CID 81153234
(7-bromo-1-benzothiophen-3-yl)-(2-bromo-4-fluorophenyl)methanamine
CID 81142948
(7-bromo-1-benzothiophen-3-yl)-(2-chlorophenyl)methanamine
CID 81142277
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine
CID 103220494
1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine
CID 104851379
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-5-methylphenyl)methanol
CID 81324957
(7-bromo-1-benzothiophen-3-yl)-(2,6-difluoro-3-methylphenyl)methanamine
CID 82797767
(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine
CID 82773003
1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine
CID 81142132
(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2-methoxyphenyl)methanamine
CID 81133000
(4-bromonaphthalen-1-yl)-(3,5-dimethylphenyl)methanamine
CID 79589901

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine (CID 81142574) is (7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine is Cc1cc(C)cc(C(N)c2csc3c(Br)cccc23)c1.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine?
The InChIKey is YMHFFVVYKZILCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNS/c1-10-6-11(2)8-12(7-10)16(19)14-9-20-17-13(14)4-3-5-15(17)18/h3-9,16H,19H2,1-2H3.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine?
(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine has a molecular weight of 346.29 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine is sourced from PubChem (CID 81142574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).