2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride

C16H22ClNO2S — CID 6458577

IUPAC2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2sccc2C)cc1OC.Cl
InChIInChI=1S/C16H21NO2S.ClH/c1-12-7-9-20-16(12)11-17-8-6-13-4-5-14(18-2)15(10-13)19-3;/h4-5,7,9-10,17H,6,8,11H2,1-3H3;1H
InChIKeyZLOYKZKUSLTNOQ-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.83
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride

2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride (PubChem CID 6458577) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
PubChem CID6458577
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2sccc2C)cc1OC.Cl
InChIInChI=1S/C16H21NO2S.ClH/c1-12-7-9-20-16(12)11-17-8-6-13-4-5-14(18-2)15(10-13)19-3;/h4-5,7,9-10,17H,6,8,11H2,1-3H3;1H
InChIKeyZLOYKZKUSLTNOQ-UHFFFAOYSA-N
XLogP3.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride (CID 6458577) is 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride is COc1ccc(CCNCc2sccc2C)cc1OC.Cl.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride?
The InChIKey is ZLOYKZKUSLTNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S.ClH/c1-12-7-9-20-16(12)11-17-8-6-13-4-5-14(18-2)15(10-13)19-3;/h4-5,7,9-10,17H,6,8,11H2,1-3H3;1H.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride?
2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride has a molecular weight of 327.88 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 6458577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).