5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine

C20H29NS2 — CID 14652282

IUPAC5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine
SMILESCCN(CC)CC#CCCC1(Cc2ccccc2)SCCCS1
InChIInChI=1S/C20H29NS2/c1-3-21(4-2)15-10-6-9-14-20(22-16-11-17-23-20)18-19-12-7-5-8-13-19/h5,7-8,12-13H,3-4,9,11,14-18H2,1-2H3
InChIKeyQGYMJERQEHQOMY-UHFFFAOYSA-N
MW347.59 g/mol
LogP4.92
Rot. Bonds7

About 5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine

5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine (PubChem CID 14652282) has the molecular formula C20H29NS2 and a molecular weight of 347.59 g/mol. Its IUPAC name is 5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine.

Molecular Properties

Compound Name5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine
PubChem CID14652282
Molecular FormulaC20H29NS2
Molecular Weight347.59 g/mol
Exact Mass347.17
IUPAC Name5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine
SMILESCCN(CC)CC#CCCC1(Cc2ccccc2)SCCCS1
InChIInChI=1S/C20H29NS2/c1-3-21(4-2)15-10-6-9-14-20(22-16-11-17-23-20)18-19-12-7-5-8-13-19/h5,7-8,12-13H,3-4,9,11,14-18H2,1-2H3
InChIKeyQGYMJERQEHQOMY-UHFFFAOYSA-N
XLogP4.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethanamine, 2-[(diphenylmethyl)thio]-N,N-dimethyl-
CID 3028320
5-(2-benzhydryl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine
CID 14652265
N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine
CID 14652304
4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine
CID 14652357
N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine
CID 14652358
Piperidine, 1-(2-((diphenylmethyl)thio)ethyl)-
CID 202023
5-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)pent-2-yn-1-amine
CID 14652280
5-(1,3-dithian-2-yl)-N-methyl-N-(3-phenylpropyl)pent-2-yn-1-amine
CID 14652292
N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine
CID 14652306
5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine
CID 14652340
N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine
CID 14652347
6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine
CID 14652349

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine?
The IUPAC name of 5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine (CID 14652282) is 5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine.
What is the SMILES notation for 5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine?
The canonical SMILES for 5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine is CCN(CC)CC#CCCC1(Cc2ccccc2)SCCCS1.
What is the InChIKey of 5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine?
The InChIKey is QGYMJERQEHQOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NS2/c1-3-21(4-2)15-10-6-9-14-20(22-16-11-17-23-20)18-19-12-7-5-8-13-19/h5,7-8,12-13H,3-4,9,11,14-18H2,1-2H3.
What are the key properties of 5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine?
5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine has a molecular weight of 347.59 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine is sourced from PubChem (CID 14652282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).