N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine

C17H26FNS2 — CID 115388258

IUPACN-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1C)C1SCCSC1CC
InChIInChI=1S/C17H26FNS2/c1-4-8-19-16(14-11-13(18)7-6-12(14)3)17-15(5-2)20-9-10-21-17/h6-7,11,15-17,19H,4-5,8-10H2,1-3H3
InChIKeyIZUBNKJWPMDDIR-UHFFFAOYSA-N
MW327.53 g/mol
LogP4.80
Rot. Bonds6

About N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine

N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine (PubChem CID 115388258) has the molecular formula C17H26FNS2 and a molecular weight of 327.53 g/mol. Its IUPAC name is N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
PubChem CID115388258
Molecular FormulaC17H26FNS2
Molecular Weight327.53 g/mol
Exact Mass327.15
IUPAC NameN-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1C)C1SCCSC1CC
InChIInChI=1S/C17H26FNS2/c1-4-8-19-16(14-11-13(18)7-6-12(14)3)17-15(5-2)20-9-10-21-17/h6-7,11,15-17,19H,4-5,8-10H2,1-3H3
InChIKeyIZUBNKJWPMDDIR-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(3-ethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115388266
N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115388261
N-[cyclopentyl-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 55187563
3-[(3-ethyl-1,4-dithian-2-yl)-(propylamino)methyl]pyridin-2-amine
CID 115388238
(3-ethyl-1,4-dithian-2-yl)-(4-fluoro-2-methylphenyl)methanamine
CID 113299684
1-(3-ethyl-1,4-dithian-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 113299723
N-[(3,4-dimethylcyclohexyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 64740441
N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 107360084
[1-(3-ethyl-1,4-dithian-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105259997
N-[(5-fluoro-2-methylphenyl)-(2,4,5-trimethyloxolan-3-yl)methyl]propan-1-amine
CID 115851998
N-[(5-fluoro-2-methylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 65333512
N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 106654173

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine (CID 115388258) is N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine is CCCNC(c1cc(F)ccc1C)C1SCCSC1CC.
What is the InChIKey of N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is IZUBNKJWPMDDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNS2/c1-4-8-19-16(14-11-13(18)7-6-12(14)3)17-15(5-2)20-9-10-21-17/h6-7,11,15-17,19H,4-5,8-10H2,1-3H3.
What are the key properties of N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine has a molecular weight of 327.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115388258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).