N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine

C15H18BrNOS — CID 63214231

IUPACN-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine
SMILESCc1cc(Br)ccc1OCCNCCc1cccs1
InChIInChI=1S/C15H18BrNOS/c1-12-11-13(16)4-5-15(12)18-9-8-17-7-6-14-3-2-10-19-14/h2-5,10-11,17H,6-9H2,1H3
InChIKeyNBGOIBNKLBSLCX-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.03
Rot. Bonds7

About N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine

N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine (PubChem CID 63214231) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine
PubChem CID63214231
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC NameN-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine
SMILESCc1cc(Br)ccc1OCCNCCc1cccs1
InChIInChI=1S/C15H18BrNOS/c1-12-11-13(16)4-5-15(12)18-9-8-17-7-6-14-3-2-10-19-14/h2-5,10-11,17H,6-9H2,1H3
InChIKeyNBGOIBNKLBSLCX-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.03
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

N-[2-(2-fluoro-3-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine
CID 107661497
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63517078
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
CID 63517402
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]thiophene
CID 113302910
N-[2-(3-methoxyphenoxy)ethyl]-2-thiophen-2-ylethanamine
CID 62572275
3-methoxy-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 60925441
N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936
N-[2-(4-bromo-2-methylphenoxy)ethyl]aniline
CID 63214405
2-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]ethanamine
CID 63774428
N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2297466
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine (CID 63214231) is N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine is Cc1cc(Br)ccc1OCCNCCc1cccs1.
What is the InChIKey of N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine?
The InChIKey is NBGOIBNKLBSLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-12-11-13(16)4-5-15(12)18-9-8-17-7-6-14-3-2-10-19-14/h2-5,10-11,17H,6-9H2,1H3.
What are the key properties of N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine?
N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine has a molecular weight of 340.29 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 63214231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).