N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline

C17H16BrNOS — CID 114909841

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline
SMILESCOc1ccc(Br)cc1NC(C)c1cc2ccccc2s1
InChIInChI=1S/C17H16BrNOS/c1-11(17-9-12-5-3-4-6-16(12)21-17)19-14-10-13(18)7-8-15(14)20-2/h3-11,19H,1-2H3
InChIKeyGBODDEBHKZSXGH-UHFFFAOYSA-N
MW362.29 g/mol
LogP5.85
Rot. Bonds4

About N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline

N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline (PubChem CID 114909841) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline
PubChem CID114909841
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline
SMILESCOc1ccc(Br)cc1NC(C)c1cc2ccccc2s1
InChIInChI=1S/C17H16BrNOS/c1-11(17-9-12-5-3-4-6-16(12)21-17)19-14-10-13(18)7-8-15(14)20-2/h3-11,19H,1-2H3
InChIKeyGBODDEBHKZSXGH-UHFFFAOYSA-N
XLogP5.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
CID 114909766
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
CID 114909697
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline
CID 114910028
N-[1-(1-benzothiophen-2-yl)ethyl]-2-bromo-5-fluoroaniline
CID 107633231
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636
N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline
CID 114909985
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
CID 114909583
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 114909675
(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine
CID 104982875
5-bromo-2-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 63455888
2-[1-(1-benzothiophen-2-yl)ethylamino]benzoic acid
CID 114909694

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline (CID 114909841) is N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline is COc1ccc(Br)cc1NC(C)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline?
The InChIKey is GBODDEBHKZSXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-11(17-9-12-5-3-4-6-16(12)21-17)19-14-10-13(18)7-8-15(14)20-2/h3-11,19H,1-2H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline?
N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline has a molecular weight of 362.29 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline is sourced from PubChem (CID 114909841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).