3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline

C17H16BrNS — CID 43762871

IUPAC3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1c(C(C)Nc2cccc(Br)c2)sc2ccccc12
InChIInChI=1S/C17H16BrNS/c1-11-15-8-3-4-9-16(15)20-17(11)12(2)19-14-7-5-6-13(18)10-14/h3-10,12,19H,1-2H3
InChIKeyJNLBOIOWARLOFQ-UHFFFAOYSA-N
MW346.29 g/mol
LogP6.15
Rot. Bonds3

About 3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline

3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (PubChem CID 43762871) has the molecular formula C17H16BrNS and a molecular weight of 346.29 g/mol. Its IUPAC name is 3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
PubChem CID43762871
Molecular FormulaC17H16BrNS
Molecular Weight346.29 g/mol
Exact Mass345.02
IUPAC Name3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1c(C(C)Nc2cccc(Br)c2)sc2ccccc12
InChIInChI=1S/C17H16BrNS/c1-11-15-8-3-4-9-16(15)20-17(11)12(2)19-14-7-5-6-13(18)10-14/h3-10,12,19H,1-2H3
InChIKeyJNLBOIOWARLOFQ-UHFFFAOYSA-N
XLogP6.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.29
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107619151
5-bromo-2-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 63477562
4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 63477540
4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol
CID 43790401
4-ethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43764320
2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107598212
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 82684826
(3-bromophenyl)-(3-methyl-1-benzothiophen-2-yl)methanol
CID 67186585
2,4-dimethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43755746
4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43766577
2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107630952
(1R)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-phenylethanamine
CID 81351876

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (CID 43762871) is 3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is Cc1c(C(C)Nc2cccc(Br)c2)sc2ccccc12.
What is the InChIKey of 3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The InChIKey is JNLBOIOWARLOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNS/c1-11-15-8-3-4-9-16(15)20-17(11)12(2)19-14-7-5-6-13(18)10-14/h3-10,12,19H,1-2H3.
What are the key properties of 3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline has a molecular weight of 346.29 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 43762871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).