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

C19H27NS2 — CID 14652292

IUPAC5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine
SMILESCN(CC#CCCC1SCCCS1)CCCc1ccccc1
InChIInChI=1S/C19H27NS2/c1-20(15-8-12-18-10-4-2-5-11-18)14-7-3-6-13-19-21-16-9-17-22-19/h2,4-5,10-11,19H,6,8-9,12-17H2,1H3
InChIKeyJRHPOCOQFFUPAR-UHFFFAOYSA-N
MW333.57 g/mol
LogP4.53
Rot. Bonds7

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

5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine (PubChem CID 14652292) has the molecular formula C19H27NS2 and a molecular weight of 333.57 g/mol. Its IUPAC name is 5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine.

Molecular Properties

Compound Name5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine
PubChem CID14652292
Molecular FormulaC19H27NS2
Molecular Weight333.57 g/mol
Exact Mass333.16
IUPAC Name5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine
SMILESCN(CC#CCCC1SCCCS1)CCCc1ccccc1
InChIInChI=1S/C19H27NS2/c1-20(15-8-12-18-10-4-2-5-11-18)14-7-3-6-13-19-21-16-9-17-22-19/h2,4-5,10-11,19H,6,8-9,12-17H2,1H3
InChIKeyJRHPOCOQFFUPAR-UHFFFAOYSA-N
XLogP4.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.57
LogP ≤ 54.53
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-(3-phenylpropyl)pent-2-yn-1-amine?
The IUPAC name of 5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine (CID 14652292) is 5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine.
What is the SMILES notation for 5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine?
The canonical SMILES for 5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine is CN(CC#CCCC1SCCCS1)CCCc1ccccc1.
What is the InChIKey of 5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine?
The InChIKey is JRHPOCOQFFUPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NS2/c1-20(15-8-12-18-10-4-2-5-11-18)14-7-3-6-13-19-21-16-9-17-22-19/h2,4-5,10-11,19H,6,8-9,12-17H2,1H3.
What are the key properties of 5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine?
5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine has a molecular weight of 333.57 g/mol, XLogP of 4.53, 7 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-(3-phenylpropyl)pent-2-yn-1-amine is sourced from PubChem (CID 14652292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).