N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine

C16H18BrNOS — CID 63517390

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine
SMILESC=CCc1ccccc1OCCNCc1cc(Br)cs1
InChIInChI=1S/C16H18BrNOS/c1-2-5-13-6-3-4-7-16(13)19-9-8-18-11-15-10-14(17)12-20-15/h2-4,6-7,10,12,18H,1,5,8-9,11H2
InChIKeyCIZZHOHAISTONA-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.41
Rot. Bonds8

About N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine (PubChem CID 63517390) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine
PubChem CID63517390
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine
SMILESC=CCc1ccccc1OCCNCc1cc(Br)cs1
InChIInChI=1S/C16H18BrNOS/c1-2-5-13-6-3-4-7-16(13)19-9-8-18-11-15-10-14(17)12-20-15/h2-4,6-7,10,12,18H,1,5,8-9,11H2
InChIKeyCIZZHOHAISTONA-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-dimethylphenoxy)ethanamine
CID 60664796
N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine
CID 63517673
N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 60957191
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 78911495
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine
CID 55112857
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
3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline
CID 62584533
2-(2-ethylphenoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 39361592
N-[2-(2-prop-2-enylphenoxy)ethyl]butan-2-amine
CID 2934658
2-(2-prop-2-enylphenoxy)ethanamine chloride
CID 21228786

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine (CID 63517390) is N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine is C=CCc1ccccc1OCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine?
The InChIKey is CIZZHOHAISTONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-2-5-13-6-3-4-7-16(13)19-9-8-18-11-15-10-14(17)12-20-15/h2-4,6-7,10,12,18H,1,5,8-9,11H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine has a molecular weight of 352.30 g/mol, XLogP of 4.41, 8 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-prop-2-enylphenoxy)ethanamine is sourced from PubChem (CID 63517390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).