2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine

C13H13BrClNOS — CID 55070509

IUPAC2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
SMILESClc1ccc(CNCCOc2cccc(Br)c2)s1
InChIInChI=1S/C13H13BrClNOS/c14-10-2-1-3-11(8-10)17-7-6-16-9-12-4-5-13(15)18-12/h1-5,8,16H,6-7,9H2
InChIKeyREWYKFPJQYKVJU-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.33
Rot. Bonds6

About 2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine

2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine (PubChem CID 55070509) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
PubChem CID55070509
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC Name2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
SMILESClc1ccc(CNCCOc2cccc(Br)c2)s1
InChIInChI=1S/C13H13BrClNOS/c14-10-2-1-3-11(8-10)17-7-6-16-9-12-4-5-13(15)18-12/h1-5,8,16H,6-7,9H2
InChIKeyREWYKFPJQYKVJU-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.33
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-(3-bromophenoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 39452165
N-[(5-chlorothiophen-2-yl)methyl]-2-quinolin-3-yloxyethanamine
CID 107387936
2-(3-bromophenoxy)-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 61069035
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
3-[2-(3-bromophenoxy)ethylamino]propane-1,2-diol
CID 66169524
2-(3-bromophenoxy)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 60688504
2-(2-chloroethoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 65023787
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102835122
N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 54864777
N-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 62567503

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine (CID 55070509) is 2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine is Clc1ccc(CNCCOc2cccc(Br)c2)s1.
What is the InChIKey of 2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
The InChIKey is REWYKFPJQYKVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNOS/c14-10-2-1-3-11(8-10)17-7-6-16-9-12-4-5-13(15)18-12/h1-5,8,16H,6-7,9H2.
What are the key properties of 2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine?
2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine has a molecular weight of 346.68 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 55070509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).