N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine

C17H22BrNOS — CID 107668574

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine
SMILESCCC(C)c1ccc(OCCNCc2cc(Br)cs2)cc1
InChIInChI=1S/C17H22BrNOS/c1-3-13(2)14-4-6-16(7-5-14)20-9-8-19-11-17-10-15(18)12-21-17/h4-7,10,12-13,19H,3,8-9,11H2,1-2H3
InChIKeyVUEXLXXTXNZZNM-UHFFFAOYSA-N
MW368.34 g/mol
LogP5.19
Rot. Bonds8

About N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine (PubChem CID 107668574) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine
PubChem CID107668574
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine
SMILESCCC(C)c1ccc(OCCNCc2cc(Br)cs2)cc1
InChIInChI=1S/C17H22BrNOS/c1-3-13(2)14-4-6-16(7-5-14)20-9-8-19-11-17-10-15(18)12-21-17/h4-7,10,12-13,19H,3,8-9,11H2,1-2H3
InChIKeyVUEXLXXTXNZZNM-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.34
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine with MolForge

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Related Compounds

2-(4-butan-2-ylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 107668554
2-(4-butan-2-ylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 107668633
2-(4-bromo-3,5-dimethylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107726659
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine
CID 55112857
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
N-[(4-bromothiophen-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanamine
CID 63516589
2-(5-bromo-2-methylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107286383
2-(4-butan-2-ylphenoxy)-N-(cyclopropylmethyl)ethanamine
CID 107668609
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine
CID 62584728
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine
CID 63516198
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine
CID 60664796
N-[(4-bromothiophen-2-yl)methyl]-3-propoxypropan-1-amine
CID 82941408

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine (CID 107668574) is N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine is CCC(C)c1ccc(OCCNCc2cc(Br)cs2)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine?
The InChIKey is VUEXLXXTXNZZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-3-13(2)14-4-6-16(7-5-14)20-9-8-19-11-17-10-15(18)12-21-17/h4-7,10,12-13,19H,3,8-9,11H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine has a molecular weight of 368.34 g/mol, XLogP of 5.19, 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-(4-butan-2-ylphenoxy)ethanamine is sourced from PubChem (CID 107668574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).