2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine

C18H29NS2 — CID 115387941

IUPAC2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
SMILESCCNC(Cc1cc(C)ccc1C)C1SCCSC1CC
InChIInChI=1S/C18H29NS2/c1-5-17-18(21-10-9-20-17)16(19-6-2)12-15-11-13(3)7-8-14(15)4/h7-8,11,16-19H,5-6,9-10,12H2,1-4H3
InChIKeyXBQPNYUMOGCLGU-UHFFFAOYSA-N
MW323.57 g/mol
LogP4.45
Rot. Bonds6

About 2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine

2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine (PubChem CID 115387941) has the molecular formula C18H29NS2 and a molecular weight of 323.57 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
PubChem CID115387941
Molecular FormulaC18H29NS2
Molecular Weight323.57 g/mol
Exact Mass323.17
IUPAC Name2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
SMILESCCNC(Cc1cc(C)ccc1C)C1SCCSC1CC
InChIInChI=1S/C18H29NS2/c1-5-17-18(21-10-9-20-17)16(19-6-2)12-15-11-13(3)7-8-14(15)4/h7-8,11,16-19H,5-6,9-10,12H2,1-4H3
InChIKeyXBQPNYUMOGCLGU-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387938
2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 106868659
N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanamine
CID 113299739
3-[2-(ethylamino)-2-(3-ethyl-1,4-dithian-2-yl)ethyl]pyridin-2-amine
CID 115387989
2-(2,5-dimethylphenyl)-N-ethyl-1-(2-methylcyclopentyl)ethanamine
CID 107179634
2-(2,5-dimethylpyrazol-3-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115388091
[1-(3-ethyl-1,4-dithian-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105259997
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115388120
N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine
CID 115388037
3-[2-(3-ethyl-1,4-dithian-2-yl)-2-(propylamino)ethyl]pyridin-4-amine
CID 115388222
2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
CID 79976365
N-[1-cyclopropyl-2-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 61482130

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine (CID 115387941) is 2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine is CCNC(Cc1cc(C)ccc1C)C1SCCSC1CC.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
The InChIKey is XBQPNYUMOGCLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS2/c1-5-17-18(21-10-9-20-17)16(19-6-2)12-15-11-13(3)7-8-14(15)4/h7-8,11,16-19H,5-6,9-10,12H2,1-4H3.
What are the key properties of 2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine?
2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine has a molecular weight of 323.57 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine is sourced from PubChem (CID 115387941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).