1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine

C17H16BrNS — CID 81142132

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(CC(N)c2csc3c(Br)cccc23)c1
InChIInChI=1S/C17H16BrNS/c1-11-4-2-5-12(8-11)9-16(19)14-10-20-17-13(14)6-3-7-15(17)18/h2-8,10,16H,9,19H2,1H3
InChIKeyKIRNATQYLRQQKL-UHFFFAOYSA-N
MW346.29 g/mol
LogP5.21
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine

1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine (PubChem CID 81142132) has the molecular formula C17H16BrNS and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine
PubChem CID81142132
Molecular FormulaC17H16BrNS
Molecular Weight346.29 g/mol
Exact Mass345.02
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(CC(N)c2csc3c(Br)cccc23)c1
InChIInChI=1S/C17H16BrNS/c1-11-4-2-5-12(8-11)9-16(19)14-10-20-17-13(14)6-3-7-15(17)18/h2-8,10,16H,9,19H2,1H3
InChIKeyKIRNATQYLRQQKL-UHFFFAOYSA-N
XLogP5.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.29
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-methylphenyl)-2-(3-methylphenyl)ethanamine
CID 81111638
(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine
CID 81142574
1-(3-bromothiophen-2-yl)-2-(3-methylphenyl)ethanamine
CID 63798481
1-(5-bromothiophen-3-yl)-2-(3-methylphenyl)ethanamine
CID 105091201
7-bromo-3-[1-bromo-2-(3-bromophenyl)ethyl]-1-benzothiophene
CID 81147610
(7-bromo-1-benzothiophen-3-yl)-(3-methylphenyl)methanol
CID 81153234
1-(7-bromo-1-benzothiophen-3-yl)-2-(3,4-dimethylphenyl)ethanol
CID 81129023
7-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-1-benzothiophene
CID 81152926
1-(2-bromo-5-methoxyphenyl)-2-(3-methylphenyl)ethanamine
CID 55067613
1-(7-bromo-1-benzothiophen-3-yl)-2-cyclohexylethanamine
CID 81141835
7-bromo-3-[bromo-(2-fluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 81147736
5-amino-5-(7-bromo-1-benzothiophen-3-yl)-3,3-dimethylpentanamide
CID 81141780

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine (CID 81142132) is 1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine is Cc1cccc(CC(N)c2csc3c(Br)cccc23)c1.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine?
The InChIKey is KIRNATQYLRQQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNS/c1-11-4-2-5-12(8-11)9-16(19)14-10-20-17-13(14)6-3-7-15(17)18/h2-8,10,16H,9,19H2,1H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine?
1-(7-bromo-1-benzothiophen-3-yl)-2-(3-methylphenyl)ethanamine has a molecular weight of 346.29 g/mol, XLogP of 5.21, 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)-2-(3-methylphenyl)ethanamine is sourced from PubChem (CID 81142132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).