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

C15H18BrNOS — CID 60664796

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine
SMILESCc1ccc(OCCNCc2cc(Br)cs2)c(C)c1
InChIInChI=1S/C15H18BrNOS/c1-11-3-4-15(12(2)7-11)18-6-5-17-9-14-8-13(16)10-19-14/h3-4,7-8,10,17H,5-6,9H2,1-2H3
InChIKeyCXWGKLYELUDXEX-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.30
Rot. Bonds6

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

N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine (PubChem CID 60664796) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine
PubChem CID60664796
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine
SMILESCc1ccc(OCCNCc2cc(Br)cs2)c(C)c1
InChIInChI=1S/C15H18BrNOS/c1-11-3-4-15(12(2)7-11)18-6-5-17-9-14-8-13(16)10-19-14/h3-4,7-8,10,17H,5-6,9H2,1-2H3
InChIKeyCXWGKLYELUDXEX-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.30
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

2-(5-bromo-2-methylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107286383
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine
CID 63516198
2-(4-bromo-3,5-dimethylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107726659
2-(2,4-dimethylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 60664869
N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine
CID 63517673
N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine
CID 63517390
N-[(4-bromothiophen-2-yl)methyl]-2,4-dimethylaniline
CID 28972836
N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylaniline
CID 28972942
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine
CID 55112857
3-(2,4-dimethylphenoxy)-N-ethylpropan-1-amine
CID 29015412
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
CID 28833347
2-(2,4-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 39358243

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine (CID 60664796) is N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine is Cc1ccc(OCCNCc2cc(Br)cs2)c(C)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine?
The InChIKey is CXWGKLYELUDXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-11-3-4-15(12(2)7-11)18-6-5-17-9-14-8-13(16)10-19-14/h3-4,7-8,10,17H,5-6,9H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine has a molecular weight of 340.29 g/mol, XLogP of 4.30, 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-dimethylphenoxy)ethanamine is sourced from PubChem (CID 60664796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).