1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine

C16H25NO2S2 — CID 115387707

IUPAC1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
SMILESCCC1SCCSC1C(NC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO2S2/c1-5-14-16(21-9-8-20-14)15(17-2)11-6-7-12(18-3)13(10-11)19-4/h6-7,10,14-17H,5,8-9H2,1-4H3
InChIKeyYZLHXPQWZRTBTC-UHFFFAOYSA-N
MW327.52 g/mol
LogP3.59
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine

1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine (PubChem CID 115387707) has the molecular formula C16H25NO2S2 and a molecular weight of 327.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
PubChem CID115387707
Molecular FormulaC16H25NO2S2
Molecular Weight327.52 g/mol
Exact Mass327.13
IUPAC Name1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
SMILESCCC1SCCSC1C(NC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO2S2/c1-5-14-16(21-9-8-20-14)15(17-2)11-6-7-12(18-3)13(10-11)19-4/h6-7,10,14-17H,5,8-9H2,1-4H3
InChIKeyYZLHXPQWZRTBTC-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 113299723
[(3-ethyl-1,4-dithian-2-yl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105259892
1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 103395776
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 113299695
N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 115387979
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 115387823
1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 113299693
[(4-tert-butylphenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105260045
1-(3,4-dimethoxyphenyl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 43481199
N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395777
1-(3,4-dimethoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105141218
1-(3,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 43481153

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine (CID 115387707) is 1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine is CCC1SCCSC1C(NC)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The InChIKey is YZLHXPQWZRTBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S2/c1-5-14-16(21-9-8-20-14)15(17-2)11-6-7-12(18-3)13(10-11)19-4/h6-7,10,14-17H,5,8-9H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine has a molecular weight of 327.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine is sourced from PubChem (CID 115387707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).