N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine

C17H26FNS2 — CID 103346428

IUPACN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)ccc1F)C1CSC(C)C(C)S1
InChIInChI=1S/C17H26FNS2/c1-5-8-19-17(14-9-11(2)6-7-15(14)18)16-10-20-12(3)13(4)21-16/h6-7,9,12-13,16-17,19H,5,8,10H2,1-4H3
InChIKeyOWJBJIIVRYXGTN-UHFFFAOYSA-N
MW327.53 g/mol
LogP4.80
Rot. Bonds5

About N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine

N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine (PubChem CID 103346428) has the molecular formula C17H26FNS2 and a molecular weight of 327.53 g/mol. Its IUPAC name is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
PubChem CID103346428
Molecular FormulaC17H26FNS2
Molecular Weight327.53 g/mol
Exact Mass327.15
IUPAC NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)ccc1F)C1CSC(C)C(C)S1
InChIInChI=1S/C17H26FNS2/c1-5-8-19-17(14-9-11(2)6-7-15(14)18)16-10-20-12(3)13(4)21-16/h6-7,9,12-13,16-17,19H,5,8,10H2,1-4H3
InChIKeyOWJBJIIVRYXGTN-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 103346326
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 103346465
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 103346374
N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 103346404
N-[cyclopropyl-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 62789509
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine
CID 103346481
N-[(2-fluoro-5-methylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 115852879
1-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 103345735
3-[(5,6-dimethyl-1,4-dithian-2-yl)-(ethylamino)methyl]-5-methylpyridin-2-amine
CID 103346270
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
CID 103346193
2-(5-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 103345750
N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387455

Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine (CID 103346428) is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)ccc1F)C1CSC(C)C(C)S1.
What is the InChIKey of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The InChIKey is OWJBJIIVRYXGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNS2/c1-5-8-19-17(14-9-11(2)6-7-15(14)18)16-10-20-12(3)13(4)21-16/h6-7,9,12-13,16-17,19H,5,8,10H2,1-4H3.
What are the key properties of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine has a molecular weight of 327.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 103346428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).