N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine

C17H16BrNS — CID 43492345

IUPACN-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1)c1csc2ccccc12
InChIInChI=1S/C17H16BrNS/c1-2-19-17(12-7-9-13(18)10-8-12)15-11-20-16-6-4-3-5-14(15)16/h3-11,17,19H,2H2,1H3
InChIKeyNNXKPXURRGZPRX-UHFFFAOYSA-N
MW346.29 g/mol
LogP5.36
Rot. Bonds4

About N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine

N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine (PubChem CID 43492345) has the molecular formula C17H16BrNS and a molecular weight of 346.29 g/mol. Its IUPAC name is N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine
PubChem CID43492345
Molecular FormulaC17H16BrNS
Molecular Weight346.29 g/mol
Exact Mass345.02
IUPAC NameN-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1)c1csc2ccccc12
InChIInChI=1S/C17H16BrNS/c1-2-19-17(12-7-9-13(18)10-8-12)15-11-20-16-6-4-3-5-14(15)16/h3-11,17,19H,2H2,1H3
InChIKeyNNXKPXURRGZPRX-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.29
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]ethanamine
CID 43492304
N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine
CID 107950423
N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693289
N-[1-benzothiophen-3-yl-(2-bromofuran-3-yl)methyl]ethanamine
CID 106851643
N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine
CID 43492363
N-[1-benzothiophen-3-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 43497207
N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105396957
N-[(2-bromophenyl)-(4-bromophenyl)methyl]ethanamine
CID 43488711
N-[1-benzothiophen-3-yl-(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 55108354
N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043811
N-[(4-bromophenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 43488692
1-(1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 43492291

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine (CID 43492345) is N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine is CCNC(c1ccc(Br)cc1)c1csc2ccccc12.
What is the InChIKey of N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine?
The InChIKey is NNXKPXURRGZPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNS/c1-2-19-17(12-7-9-13(18)10-8-12)15-11-20-16-6-4-3-5-14(15)16/h3-11,17,19H,2H2,1H3.
What are the key properties of N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine?
N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine has a molecular weight of 346.29 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine is sourced from PubChem (CID 43492345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).