N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine

C16H21NOS — CID 55088359

IUPACN-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine
SMILESCc1cccc(OCCNCCc2ccsc2)c1C
InChIInChI=1S/C16H21NOS/c1-13-4-3-5-16(14(13)2)18-10-9-17-8-6-15-7-11-19-12-15/h3-5,7,11-12,17H,6,8-10H2,1-2H3
InChIKeyKPBFBCLYKWLJCA-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.58
Rot. Bonds7

About N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine

N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine (PubChem CID 55088359) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine
PubChem CID55088359
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC NameN-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine
SMILESCc1cccc(OCCNCCc2ccsc2)c1C
InChIInChI=1S/C16H21NOS/c1-13-4-3-5-16(14(13)2)18-10-9-17-8-6-15-7-11-19-12-15/h3-5,7,11-12,17H,6,8-10H2,1-2H3
InChIKeyKPBFBCLYKWLJCA-UHFFFAOYSA-N
XLogP3.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.58
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-bromo-6-methoxyphenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 83140848
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 63517711
N-[2-(4-ethyl-2-methoxyphenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 107668711
N'-[2-(2,3-dimethylphenoxy)ethyl]propane-1,3-diamine
CID 82339438
N-[2-(3-fluorophenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 55093367
2-[3-(2,3-dimethylphenoxy)propylamino]ethanol
CID 2249838
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 114677020
3-propoxy-N-(2-thiophen-3-ylethyl)propan-1-amine
CID 82939993
N-(cyclopentylmethyl)-2-(2,3-dimethylphenoxy)ethanamine
CID 62572121
2-[2-(2,3-dimethylphenoxy)ethoxy]-N-ethylethanamine
CID 82353922
N-[2-(2-fluoro-3-methylphenoxy)ethyl]-2-thiophen-2-ylethanamine
CID 107661497
N-(2-thiophen-3-ylethyl)butan-1-amine
CID 60751767

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine (CID 55088359) is N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine is Cc1cccc(OCCNCCc2ccsc2)c1C.
What is the InChIKey of N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine?
The InChIKey is KPBFBCLYKWLJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-13-4-3-5-16(14(13)2)18-10-9-17-8-6-15-7-11-19-12-15/h3-5,7,11-12,17H,6,8-10H2,1-2H3.
What are the key properties of N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine?
N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine has a molecular weight of 275.42 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 55088359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).