N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine

C15H23NO2S2 — CID 79966705

IUPACN-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(OC)ccc1OC)C1CSCCS1
InChIInChI=1S/C15H23NO2S2/c1-4-16-15(14-10-19-7-8-20-14)12-9-11(17-2)5-6-13(12)18-3/h5-6,9,14-16H,4,7-8,10H2,1-3H3
InChIKeyNTWBCSYSWZCDJS-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.20
Rot. Bonds6

About N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine

N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 79966705) has the molecular formula C15H23NO2S2 and a molecular weight of 313.49 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
PubChem CID79966705
Molecular FormulaC15H23NO2S2
Molecular Weight313.49 g/mol
Exact Mass313.12
IUPAC NameN-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(OC)ccc1OC)C1CSCCS1
InChIInChI=1S/C15H23NO2S2/c1-4-16-15(14-10-19-7-8-20-14)12-9-11(17-2)5-6-13(12)18-3/h5-6,9,14-16H,4,7-8,10H2,1-3H3
InChIKeyNTWBCSYSWZCDJS-UHFFFAOYSA-N
XLogP3.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
CID 79963651
N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 103523466
N-[cyclopentyl-(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43489527
N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627902
N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626389
N-[(2,5-dimethoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 66478019
N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626589
2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79965642
1-(2,5-dimethoxyphenyl)-N-ethyl-2-methylpropan-1-amine
CID 43489495
1-(1,4-dithian-2-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine
CID 79965549
1-(2,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43489494
N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387172

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine (CID 79966705) is N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1cc(OC)ccc1OC)C1CSCCS1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is NTWBCSYSWZCDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S2/c1-4-16-15(14-10-19-7-8-20-14)12-9-11(17-2)5-6-13(12)18-3/h5-6,9,14-16H,4,7-8,10H2,1-3H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine?
N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 313.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 79966705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).