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

C18H29NS2 — CID 103346326

IUPACN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1C)C1CSC(C)C(C)S1
InChIInChI=1S/C18H29NS2/c1-6-9-19-18(16-8-7-12(2)10-13(16)3)17-11-20-14(4)15(5)21-17/h7-8,10,14-15,17-19H,6,9,11H2,1-5H3
InChIKeyHEBPDGOVFJNNSA-UHFFFAOYSA-N
MW323.57 g/mol
LogP4.97
Rot. Bonds5

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

N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine (PubChem CID 103346326) has the molecular formula C18H29NS2 and a molecular weight of 323.57 g/mol. Its IUPAC name is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
PubChem CID103346326
Molecular FormulaC18H29NS2
Molecular Weight323.57 g/mol
Exact Mass323.17
IUPAC NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)cc1C)C1CSC(C)C(C)S1
InChIInChI=1S/C18H29NS2/c1-6-9-19-18(16-8-7-12(2)10-13(16)3)17-11-20-14(4)15(5)21-17/h7-8,10,14-15,17-19H,6,9,11H2,1-5H3
InChIKeyHEBPDGOVFJNNSA-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine with MolForge

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Related Compounds

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)-(3-methylphenyl)methyl]propan-1-amine
CID 103346374
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)-(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-[cyclobutyl-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 43495555
N-[(2,4-dimethylphenyl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 65415003
N-[cyclooctyl-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 65018552
N-[(2,4-dimethylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622039
N-[2-bicyclo[2.2.1]heptanyl-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 63502670
1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(3,4-dimethylphenyl)-N-methylmethanamine
CID 103345907
[(2,3-difluoro-4-methylphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 107516548

Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine (CID 103346326) is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(C)cc1C)C1CSC(C)C(C)S1.
What is the InChIKey of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is HEBPDGOVFJNNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS2/c1-6-9-19-18(16-8-7-12(2)10-13(16)3)17-11-20-14(4)15(5)21-17/h7-8,10,14-15,17-19H,6,9,11H2,1-5H3.
What are the key properties of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine?
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 323.57 g/mol, XLogP of 4.97, 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)-(2,4-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 103346326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).