N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine

C15H23NO4S — CID 64988445

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESCOc1cc(CNCC2COCCO2)c(SC)cc1OC
InChIInChI=1S/C15H23NO4S/c1-17-13-6-11(15(21-3)7-14(13)18-2)8-16-9-12-10-19-4-5-20-12/h6-7,12,16H,4-5,8-10H2,1-3H3
InChIKeyTZENGTOYFLIOIJ-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.93
Rot. Bonds7

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine (PubChem CID 64988445) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
PubChem CID64988445
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESCOc1cc(CNCC2COCCO2)c(SC)cc1OC
InChIInChI=1S/C15H23NO4S/c1-17-13-6-11(15(21-3)7-14(13)18-2)8-16-9-12-10-19-4-5-20-12/h6-7,12,16H,4-5,8-10H2,1-3H3
InChIKeyTZENGTOYFLIOIJ-UHFFFAOYSA-N
XLogP1.93
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 64988444
1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 113453529
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115646551
4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 104646147
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]oxolan-3-amine
CID 80716888
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 60962285
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417415
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 54893848
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787175
4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 54907352
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 115761843
N-[[6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]methanamine
CID 42472046

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine (CID 64988445) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine is COc1cc(CNCC2COCCO2)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The InChIKey is TZENGTOYFLIOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-17-13-6-11(15(21-3)7-14(13)18-2)8-16-9-12-10-19-4-5-20-12/h6-7,12,16H,4-5,8-10H2,1-3H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine has a molecular weight of 313.42 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine is sourced from PubChem (CID 64988445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).