3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline

C14H16BrNOS — CID 82858085

IUPAC3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
SMILESCOc1cc(Br)cc(NC(C)c2ccc(C)s2)c1
InChIInChI=1S/C14H16BrNOS/c1-9-4-5-14(18-9)10(2)16-12-6-11(15)7-13(8-12)17-3/h4-8,10,16H,1-3H3
InChIKeyZZCAXIDBVYDRNA-UHFFFAOYSA-N
MW326.26 g/mol
LogP5.00
Rot. Bonds4

About 3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline

3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline (PubChem CID 82858085) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
PubChem CID82858085
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
SMILESCOc1cc(Br)cc(NC(C)c2ccc(C)s2)c1
InChIInChI=1S/C14H16BrNOS/c1-9-4-5-14(18-9)10(2)16-12-6-11(15)7-13(8-12)17-3/h4-8,10,16H,1-3H3
InChIKeyZZCAXIDBVYDRNA-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.26
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline
CID 82858247
N-[1-(5-bromothiophen-2-yl)ethyl]-3,5-dimethoxyaniline
CID 54898292
3-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43196418
3-bromo-N-[1-(4-bromophenyl)ethyl]-5-methoxyaniline
CID 82858148
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,5-dimethoxyaniline
CID 43438960
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857305
3-bromo-N-[1-(furan-2-yl)ethyl]-5-methoxyaniline
CID 82858224
4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43194697
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857288
3-[1-(3-bromo-5-methoxyanilino)ethyl]phenol
CID 82857287
3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline
CID 107582000
3-(2-methylpropoxy)-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 63449719

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The IUPAC name of 3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline (CID 82858085) is 3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline is COc1cc(Br)cc(NC(C)c2ccc(C)s2)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The InChIKey is ZZCAXIDBVYDRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-9-4-5-14(18-9)10(2)16-12-6-11(15)7-13(8-12)17-3/h4-8,10,16H,1-3H3.
What are the key properties of 3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline has a molecular weight of 326.26 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 82858085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).