N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine

C17H27NS2 — CID 103346374

IUPACN-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C)c1)C1CSC(C)C(C)S1
InChIInChI=1S/C17H27NS2/c1-5-9-18-17(15-8-6-7-12(2)10-15)16-11-19-13(3)14(4)20-16/h6-8,10,13-14,16-18H,5,9,11H2,1-4H3
InChIKeyYUNHSZPEUWJFST-UHFFFAOYSA-N
MW309.54 g/mol
LogP4.66
Rot. Bonds5

About N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine

N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine (PubChem CID 103346374) has the molecular formula C17H27NS2 and a molecular weight of 309.54 g/mol. Its IUPAC name is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine
PubChem CID103346374
Molecular FormulaC17H27NS2
Molecular Weight309.54 g/mol
Exact Mass309.16
IUPAC NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C)c1)C1CSC(C)C(C)S1
InChIInChI=1S/C17H27NS2/c1-5-9-18-17(15-8-6-7-12(2)10-15)16-11-19-13(3)14(4)20-16/h6-8,10,13-14,16-18H,5,9,11H2,1-4H3
InChIKeyYUNHSZPEUWJFST-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 103346428
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine
CID 103346481
N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 103346404
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 103346465
N-[2,3-dihydro-1-benzothiophen-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 105090537
1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(3,4-dimethylphenyl)-N-methylmethanamine
CID 103345907
N-[(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethyl]ethanamine
CID 103346089
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
CID 103346193
N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 115387103
N-[1,4-dioxan-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 65352691
N-[(3,5-dimethylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626640

Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine (CID 103346374) is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine is CCCNC(c1cccc(C)c1)C1CSC(C)C(C)S1.
What is the InChIKey of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine?
The InChIKey is YUNHSZPEUWJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS2/c1-5-9-18-17(15-8-6-7-12(2)10-15)16-11-19-13(3)14(4)20-16/h6-8,10,13-14,16-18H,5,9,11H2,1-4H3.
What are the key properties of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine?
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine has a molecular weight of 309.54 g/mol, XLogP of 4.66, 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)-(3-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 103346374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).