N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride

C21H25ClN2O2S — CID 118741822

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride
SMILESCOc1ccc(CNC(Cc2ccsc2)c2ccc(C)cn2)cc1OC.Cl
InChIInChI=1S/C21H24N2O2S.ClH/c1-15-4-6-18(22-12-15)19(10-17-8-9-26-14-17)23-13-16-5-7-20(24-2)21(11-16)25-3;/h4-9,11-12,14,19,23H,10,13H2,1-3H3;1H
InChIKeyGLQRSFVBAIHIKL-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.96
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride

N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride (PubChem CID 118741822) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride
PubChem CID118741822
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride
SMILESCOc1ccc(CNC(Cc2ccsc2)c2ccc(C)cn2)cc1OC.Cl
InChIInChI=1S/C21H24N2O2S.ClH/c1-15-4-6-18(22-12-15)19(10-17-8-9-26-14-17)23-13-16-5-7-20(24-2)21(11-16)25-3;/h4-9,11-12,14,19,23H,10,13H2,1-3H3;1H
InChIKeyGLQRSFVBAIHIKL-UHFFFAOYSA-N
XLogP4.96
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride (CID 118741822) is N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride is COc1ccc(CNC(Cc2ccsc2)c2ccc(C)cn2)cc1OC.Cl.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride?
The InChIKey is GLQRSFVBAIHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S.ClH/c1-15-4-6-18(22-12-15)19(10-17-8-9-26-14-17)23-13-16-5-7-20(24-2)21(11-16)25-3;/h4-9,11-12,14,19,23H,10,13H2,1-3H3;1H.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride?
N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethanamine;hydrochloride is sourced from PubChem (CID 118741822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).