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

C14H20BrNOS — CID 80723257

IUPAC2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCC1(CNCCOc2cccc(Br)c2)CCCS1
InChIInChI=1S/C14H20BrNOS/c1-14(6-3-9-18-14)11-16-7-8-17-13-5-2-4-12(15)10-13/h2,4-5,10,16H,3,6-9,11H2,1H3
InChIKeyKMYAXBPKYMZVOH-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.70
Rot. Bonds6

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

2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine (PubChem CID 80723257) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
PubChem CID80723257
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCC1(CNCCOc2cccc(Br)c2)CCCS1
InChIInChI=1S/C14H20BrNOS/c1-14(6-3-9-18-14)11-16-7-8-17-13-5-2-4-12(15)10-13/h2,4-5,10,16H,3,6-9,11H2,1H3
InChIKeyKMYAXBPKYMZVOH-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.70
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-[(1-ethylcyclopropyl)methyl]ethanamine
CID 114099923
1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol
CID 65123551
4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid
CID 103259878
1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528679
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
N-[[1-(3-bromophenoxy)cyclopropyl]methyl]-2-methoxyethanamine
CID 114199468
1-[2-(3-bromophenoxy)ethyl]cyclohexan-1-amine
CID 28918025
1-[2-(3-bromophenoxy)ethyl]cyclooctan-1-amine
CID 80603583
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
3-[2-(3-bromophenoxy)ethylamino]propane-1,2-diol
CID 66169524
N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 55142004
2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 55070509

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The IUPAC name of 2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine (CID 80723257) is 2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine is CC1(CNCCOc2cccc(Br)c2)CCCS1.
What is the InChIKey of 2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The InChIKey is KMYAXBPKYMZVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-14(6-3-9-18-14)11-16-7-8-17-13-5-2-4-12(15)10-13/h2,4-5,10,16H,3,6-9,11H2,1H3.
What are the key properties of 2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine has a molecular weight of 330.29 g/mol, XLogP of 3.70, 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-[(2-methylthiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 80723257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).