2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine

C15H18ClNO2S — CID 103617197

IUPAC2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCc2ccc(Cl)s2)cc1OC
InChIInChI=1S/C15H18ClNO2S/c1-18-13-5-3-11(9-14(13)19-2)10-17-8-7-12-4-6-15(16)20-12/h3-6,9,17H,7-8,10H2,1-2H3
InChIKeyCAXWKSIWELWSOG-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.75
Rot. Bonds7

About 2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine

2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine (PubChem CID 103617197) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
PubChem CID103617197
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCc2ccc(Cl)s2)cc1OC
InChIInChI=1S/C15H18ClNO2S/c1-18-13-5-3-11(9-14(13)19-2)10-17-8-7-12-4-6-15(16)20-12/h3-6,9,17H,7-8,10H2,1-2H3
InChIKeyCAXWKSIWELWSOG-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214127
2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 110767682
2-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 113223446
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
2-(5-chlorothiophen-2-yl)-N-[2-(2-methoxyphenoxy)ethyl]ethanamine
CID 106046477
2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
CID 2976026
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 102830092
N-[2-(5-chlorothiophen-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110787979
2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106046351
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789762
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 17208570

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine (CID 103617197) is 2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine is COc1ccc(CNCCc2ccc(Cl)s2)cc1OC.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine?
The InChIKey is CAXWKSIWELWSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-18-13-5-3-11(9-14(13)19-2)10-17-8-7-12-4-6-15(16)20-12/h3-6,9,17H,7-8,10H2,1-2H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine?
2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine has a molecular weight of 311.83 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 103617197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).