N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine

C16H25NS2 — CID 115387134

IUPACN-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine
SMILESCCNC(CCc1ccccc1)C1SCCSC1C
InChIInChI=1S/C16H25NS2/c1-3-17-15(16-13(2)18-11-12-19-16)10-9-14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3
InChIKeyMCKKFKYZNVEWIO-UHFFFAOYSA-N
MW295.52 g/mol
LogP3.83
Rot. Bonds6

About N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine

N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine (PubChem CID 115387134) has the molecular formula C16H25NS2 and a molecular weight of 295.52 g/mol. Its IUPAC name is N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine
PubChem CID115387134
Molecular FormulaC16H25NS2
Molecular Weight295.52 g/mol
Exact Mass295.14
IUPAC NameN-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine
SMILESCCNC(CCc1ccccc1)C1SCCSC1C
InChIInChI=1S/C16H25NS2/c1-3-17-15(16-13(2)18-11-12-19-16)10-9-14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3
InChIKeyMCKKFKYZNVEWIO-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-2-ylpropan-1-amine
CID 115387152
N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine
CID 115388037
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine
CID 115387051
2-(2,3-difluorophenyl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387174
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-2-pyridin-2-ylethanamine
CID 115387062
N-ethyl-2-(furan-2-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 83183374
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine
CID 104807202
N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine
CID 114856760
2-cyclopropyl-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387151
2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387042
N-ethyl-1-(3-methyloxolan-2-yl)-3-phenylpropan-1-amine
CID 115794047
1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine
CID 115386572

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine?
The IUPAC name of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine (CID 115387134) is N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine.
What is the SMILES notation for N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine?
The canonical SMILES for N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine is CCNC(CCc1ccccc1)C1SCCSC1C.
What is the InChIKey of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine?
The InChIKey is MCKKFKYZNVEWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS2/c1-3-17-15(16-13(2)18-11-12-19-16)10-9-14-7-5-4-6-8-14/h4-8,13,15-17H,3,9-12H2,1-2H3.
What are the key properties of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine?
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine has a molecular weight of 295.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine is sourced from PubChem (CID 115387134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).