N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine

C16H20ClNOS — CID 63517711

IUPACN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine
SMILESCc1cc(OCCNCCc2ccsc2)cc(C)c1Cl
InChIInChI=1S/C16H20ClNOS/c1-12-9-15(10-13(2)16(12)17)19-7-6-18-5-3-14-4-8-20-11-14/h4,8-11,18H,3,5-7H2,1-2H3
InChIKeyIIBVJFPSBQOIRZ-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.23
Rot. Bonds7

About N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine

N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine (PubChem CID 63517711) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine
PubChem CID63517711
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine
SMILESCc1cc(OCCNCCc2ccsc2)cc(C)c1Cl
InChIInChI=1S/C16H20ClNOS/c1-12-9-15(10-13(2)16(12)17)19-7-6-18-5-3-14-4-8-20-11-14/h4,8-11,18H,3,5-7H2,1-2H3
InChIKeyIIBVJFPSBQOIRZ-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.23
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-(3-fluorophenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 55093367
N-[2-(2,3-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 55088359
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 62584689
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine
CID 39394396
N-[2-(4-ethyl-2-methoxyphenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 107668711
3-propoxy-N-(2-thiophen-3-ylethyl)propan-1-amine
CID 82939993
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62582646
4-(4-chloro-3,5-dimethylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 62584314
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 114677020
N-[2-(2-bromo-6-methoxyphenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 83140848
N-(2-thiophen-3-ylethyl)butan-1-amine
CID 60751767
N-[2-(4-methylpentoxy)ethyl]-2-thiophen-3-ylethanamine
CID 62598298

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine (CID 63517711) is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine is Cc1cc(OCCNCCc2ccsc2)cc(C)c1Cl.
What is the InChIKey of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine?
The InChIKey is IIBVJFPSBQOIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-12-9-15(10-13(2)16(12)17)19-7-6-18-5-3-14-4-8-20-11-14/h4,8-11,18H,3,5-7H2,1-2H3.
What are the key properties of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine?
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine has a molecular weight of 309.86 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 63517711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).