6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine

C19H27NS2 — CID 14652349

IUPAC6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine
SMILESCN(CC#CCCCC1SCCCS1)CCc1ccccc1
InChIInChI=1S/C19H27NS2/c1-20(15-13-18-10-5-4-6-11-18)14-8-3-2-7-12-19-21-16-9-17-22-19/h4-6,10-11,19H,2,7,9,12-17H2,1H3
InChIKeyXMSLDDDAYCUHET-UHFFFAOYSA-N
MW333.57 g/mol
LogP4.53
Rot. Bonds7

About 6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine

6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine (PubChem CID 14652349) has the molecular formula C19H27NS2 and a molecular weight of 333.57 g/mol. Its IUPAC name is 6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine.

Molecular Properties

Compound Name6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine
PubChem CID14652349
Molecular FormulaC19H27NS2
Molecular Weight333.57 g/mol
Exact Mass333.16
IUPAC Name6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine
SMILESCN(CC#CCCCC1SCCCS1)CCc1ccccc1
InChIInChI=1S/C19H27NS2/c1-20(15-13-18-10-5-4-6-11-18)14-8-3-2-7-12-19-21-16-9-17-22-19/h4-6,10-11,19H,2,7,9,12-17H2,1H3
InChIKeyXMSLDDDAYCUHET-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine with MolForge

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Launch Full Analysis

Related Compounds

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
5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine
CID 14652282
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-(2-naphthalen-1-ylethyl)pent-2-yn-1-amine
CID 14652312
5-(1,3-dithian-2-yl)-N-methyl-N-(2-naphthalen-2-ylethyl)pent-2-yn-1-amine
CID 14652314
5-(1,3-dithian-2-yl)-N-methyl-N-(4-phenylbutyl)pent-2-yn-1-amine
CID 14652340

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine?
The IUPAC name of 6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine (CID 14652349) is 6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine.
What is the SMILES notation for 6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine?
The canonical SMILES for 6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine is CN(CC#CCCCC1SCCCS1)CCc1ccccc1.
What is the InChIKey of 6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine?
The InChIKey is XMSLDDDAYCUHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NS2/c1-20(15-13-18-10-5-4-6-11-18)14-8-3-2-7-12-19-21-16-9-17-22-19/h4-6,10-11,19H,2,7,9,12-17H2,1H3.
What are the key properties of 6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine?
6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-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 6-(1,3-dithian-2-yl)-N-methyl-N-(2-phenylethyl)hex-2-yn-1-amine is sourced from PubChem (CID 14652349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).