N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine

C16H20BrNOS — CID 63516198

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine
SMILESCc1cc(C)c(OCCNCc2cc(Br)cs2)c(C)c1
InChIInChI=1S/C16H20BrNOS/c1-11-6-12(2)16(13(3)7-11)19-5-4-18-9-15-8-14(17)10-20-15/h6-8,10,18H,4-5,9H2,1-3H3
InChIKeyDFSHYIJYVUJDIM-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.60
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine (PubChem CID 63516198) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine
PubChem CID63516198
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine
SMILESCc1cc(C)c(OCCNCc2cc(Br)cs2)c(C)c1
InChIInChI=1S/C16H20BrNOS/c1-11-6-12(2)16(13(3)7-11)19-5-4-18-9-15-8-14(17)10-20-15/h6-8,10,18H,4-5,9H2,1-3H3
InChIKeyDFSHYIJYVUJDIM-UHFFFAOYSA-N
XLogP4.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine
CID 60664796
2-(4-bromo-3,5-dimethylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107726659
2-(5-bromo-2-methylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107286383
N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine
CID 63517673
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine
CID 55112857
N-[(4-bromothiophen-2-yl)methyl]-3-propoxypropan-1-amine
CID 82941408
N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82958028
N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28834395
N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine
CID 107668574
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine
CID 62584728
N-[(4-bromothiophen-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanamine
CID 63516589
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyethylsulfanyl)ethanamine
CID 62577392

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine (CID 63516198) is N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine is Cc1cc(C)c(OCCNCc2cc(Br)cs2)c(C)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine?
The InChIKey is DFSHYIJYVUJDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-11-6-12(2)16(13(3)7-11)19-5-4-18-9-15-8-14(17)10-20-15/h6-8,10,18H,4-5,9H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine has a molecular weight of 354.31 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine is sourced from PubChem (CID 63516198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).