5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine

C20H29NS2 — CID 14652340

IUPAC5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine
SMILESCN(CC#CCCC1SCCCS1)CCCCc1ccccc1
InChIInChI=1S/C20H29NS2/c1-21(16-9-7-13-19-11-4-2-5-12-19)15-8-3-6-14-20-22-17-10-18-23-20/h2,4-5,11-12,20H,6-7,9-10,13-18H2,1H3
InChIKeyIRMHAJZMUDTQFW-UHFFFAOYSA-N
MW347.59 g/mol
LogP4.92
Rot. Bonds8

About 5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine

5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine (PubChem CID 14652340) has the molecular formula C20H29NS2 and a molecular weight of 347.59 g/mol. Its IUPAC name is 5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine.

Molecular Properties

Compound Name5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine
PubChem CID14652340
Molecular FormulaC20H29NS2
Molecular Weight347.59 g/mol
Exact Mass347.17
IUPAC Name5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine
SMILESCN(CC#CCCC1SCCCS1)CCCCc1ccccc1
InChIInChI=1S/C20H29NS2/c1-21(16-9-7-13-19-11-4-2-5-12-19)15-8-3-6-14-20-22-17-10-18-23-20/h2,4-5,11-12,20H,6-7,9-10,13-18H2,1H3
InChIKeyIRMHAJZMUDTQFW-UHFFFAOYSA-N
XLogP4.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-phenylbutyl)pent-2-yn-1-amine?
The IUPAC name of 5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine (CID 14652340) is 5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine.
What is the SMILES notation for 5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine?
The canonical SMILES for 5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine is CN(CC#CCCC1SCCCS1)CCCCc1ccccc1.
What is the InChIKey of 5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine?
The InChIKey is IRMHAJZMUDTQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NS2/c1-21(16-9-7-13-19-11-4-2-5-12-19)15-8-3-6-14-20-22-17-10-18-23-20/h2,4-5,11-12,20H,6-7,9-10,13-18H2,1H3.
What are the key properties of 5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine?
5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine has a molecular weight of 347.59 g/mol, XLogP of 4.92, 8 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-(4-phenylbutyl)pent-2-yn-1-amine is sourced from PubChem (CID 14652340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).