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

C17H15BrClNS — CID 107619151

IUPAC4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1c(C(C)Nc2ccc(Br)c(Cl)c2)sc2ccccc12
InChIInChI=1S/C17H15BrClNS/c1-10-13-5-3-4-6-16(13)21-17(10)11(2)20-12-7-8-14(18)15(19)9-12/h3-9,11,20H,1-2H3
InChIKeyOQXXYGASDQEFIP-UHFFFAOYSA-N
MW380.74 g/mol
LogP6.80
Rot. Bonds3

About 4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline

4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (PubChem CID 107619151) has the molecular formula C17H15BrClNS and a molecular weight of 380.74 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
PubChem CID107619151
Molecular FormulaC17H15BrClNS
Molecular Weight380.74 g/mol
Exact Mass378.98
IUPAC Name4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1c(C(C)Nc2ccc(Br)c(Cl)c2)sc2ccccc12
InChIInChI=1S/C17H15BrClNS/c1-10-13-5-3-4-6-16(13)21-17(10)11(2)20-12-7-8-14(18)15(19)9-12/h3-9,11,20H,1-2H3
InChIKeyOQXXYGASDQEFIP-UHFFFAOYSA-N
XLogP6.80
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 ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43762871
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
2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107630952
4-ethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43764320
4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43766577
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
(1R)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-phenylethanamine
CID 81351876
2,4-dimethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43755746
N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 43757455

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (CID 107619151) is 4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is Cc1c(C(C)Nc2ccc(Br)c(Cl)c2)sc2ccccc12.
What is the InChIKey of 4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The InChIKey is OQXXYGASDQEFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNS/c1-10-13-5-3-4-6-16(13)21-17(10)11(2)20-12-7-8-14(18)15(19)9-12/h3-9,11,20H,1-2H3.
What are the key properties of 4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline has a molecular weight of 380.74 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 107619151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).