N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine

C17H27NS2 — CID 115387442

IUPACN-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(C)c1)C1SCCSC1C
InChIInChI=1S/C17H27NS2/c1-4-8-18-16(17-14(3)19-9-10-20-17)12-15-7-5-6-13(2)11-15/h5-7,11,14,16-18H,4,8-10,12H2,1-3H3
InChIKeyWKFXDGTYUJMMGV-UHFFFAOYSA-N
MW309.54 g/mol
LogP4.14
Rot. Bonds6

About N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine

N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine (PubChem CID 115387442) has the molecular formula C17H27NS2 and a molecular weight of 309.54 g/mol. Its IUPAC name is N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
PubChem CID115387442
Molecular FormulaC17H27NS2
Molecular Weight309.54 g/mol
Exact Mass309.16
IUPAC NameN-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(C)c1)C1SCCSC1C
InChIInChI=1S/C17H27NS2/c1-4-8-18-16(17-14(3)19-9-10-20-17)12-15-7-5-6-13(2)11-15/h5-7,11,14,16-18H,4,8-10,12H2,1-3H3
InChIKeyWKFXDGTYUJMMGV-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387355
N-[2-(3-methylphenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]propan-1-amine
CID 106445416
N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387328
N-[1-(5-methyloxolan-3-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 114825893
N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387292
N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 115387103
1-(1,4-dithian-2-yl)-N-ethyl-2-(3-methylphenyl)ethanamine
CID 79971420
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 112643526
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387274
N-methyl-2-(3-methylphenyl)-1-(thian-2-yl)ethanamine
CID 80627266
N-[2-(3-fluorophenyl)-1-(2-methylcyclopropyl)ethyl]propan-1-amine
CID 61064174
N-[2-(3-chlorophenyl)-1-(2-methylcyclopropyl)ethyl]propan-1-amine
CID 55083879

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine (CID 115387442) is N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine is CCCNC(Cc1cccc(C)c1)C1SCCSC1C.
What is the InChIKey of N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine?
The InChIKey is WKFXDGTYUJMMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS2/c1-4-8-18-16(17-14(3)19-9-10-20-17)12-15-7-5-6-13(2)11-15/h5-7,11,14,16-18H,4,8-10,12H2,1-3H3.
What are the key properties of N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine?
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine has a molecular weight of 309.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115387442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).