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

C18H25NS2 — CID 14652280

IUPAC5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine
SMILESCN(CC#CCCC1SCCCS1)CCc1ccccc1
InChIInChI=1S/C18H25NS2/c1-19(14-12-17-9-4-2-5-10-17)13-7-3-6-11-18-20-15-8-16-21-18/h2,4-5,9-10,18H,6,8,11-16H2,1H3
InChIKeyNRQIZJBALVUHNZ-UHFFFAOYSA-N
MW319.54 g/mol
LogP4.14
Rot. Bonds6

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

5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine (PubChem CID 14652280) has the molecular formula C18H25NS2 and a molecular weight of 319.54 g/mol. Its IUPAC name is 5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine.

Molecular Properties

Compound Name5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine
PubChem CID14652280
Molecular FormulaC18H25NS2
Molecular Weight319.54 g/mol
Exact Mass319.14
IUPAC Name5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine
SMILESCN(CC#CCCC1SCCCS1)CCc1ccccc1
InChIInChI=1S/C18H25NS2/c1-19(14-12-17-9-4-2-5-10-17)13-7-3-6-11-18-20-15-8-16-21-18/h2,4-5,9-10,18H,6,8,11-16H2,1H3
InChIKeyNRQIZJBALVUHNZ-UHFFFAOYSA-N
XLogP4.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.54
LogP ≤ 54.14
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-(2-phenylethyl)pent-2-yn-1-amine?
The IUPAC name of 5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine (CID 14652280) is 5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine.
What is the SMILES notation for 5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine?
The canonical SMILES for 5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine is CN(CC#CCCC1SCCCS1)CCc1ccccc1.
What is the InChIKey of 5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine?
The InChIKey is NRQIZJBALVUHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS2/c1-19(14-12-17-9-4-2-5-10-17)13-7-3-6-11-18-20-15-8-16-21-18/h2,4-5,9-10,18H,6,8,11-16H2,1H3.
What are the key properties of 5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine?
5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine has a molecular weight of 319.54 g/mol, XLogP of 4.14, 6 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-(2-phenylethyl)pent-2-yn-1-amine is sourced from PubChem (CID 14652280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).