5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine

C21H25NS2 — CID 14652308

IUPAC5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine
SMILESCN(CC#CCCC1SCCCS1)Cc1cccc2ccccc12
InChIInChI=1S/C21H25NS2/c1-22(14-6-2-3-13-21-23-15-8-16-24-21)17-19-11-7-10-18-9-4-5-12-20(18)19/h4-5,7,9-12,21H,3,8,13-17H2,1H3
InChIKeyGIJOGAAMVKXNNE-UHFFFAOYSA-N
MW355.57 g/mol
LogP5.25
Rot. Bonds5

About 5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine

5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine (PubChem CID 14652308) has the molecular formula C21H25NS2 and a molecular weight of 355.57 g/mol. Its IUPAC name is 5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine.

Molecular Properties

Compound Name5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine
PubChem CID14652308
Molecular FormulaC21H25NS2
Molecular Weight355.57 g/mol
Exact Mass355.14
IUPAC Name5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine
SMILESCN(CC#CCCC1SCCCS1)Cc1cccc2ccccc12
InChIInChI=1S/C21H25NS2/c1-22(14-6-2-3-13-21-23-15-8-16-24-21)17-19-11-7-10-18-9-4-5-12-20(18)19/h4-5,7,9-12,21H,3,8,13-17H2,1H3
InChIKeyGIJOGAAMVKXNNE-UHFFFAOYSA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine?
The IUPAC name of 5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine (CID 14652308) is 5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine.
What is the SMILES notation for 5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine?
The canonical SMILES for 5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine is CN(CC#CCCC1SCCCS1)Cc1cccc2ccccc12.
What is the InChIKey of 5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine?
The InChIKey is GIJOGAAMVKXNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NS2/c1-22(14-6-2-3-13-21-23-15-8-16-24-21)17-19-11-7-10-18-9-4-5-12-20(18)19/h4-5,7,9-12,21H,3,8,13-17H2,1H3.
What are the key properties of 5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine?
5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine has a molecular weight of 355.57 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithian-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine is sourced from PubChem (CID 14652308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).