N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine

C18H25NS2 — CID 14652347

IUPACN-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine
SMILESCN(CC#CCCCC1SCCCS1)Cc1ccccc1
InChIInChI=1S/C18H25NS2/c1-19(16-17-10-5-4-6-11-17)13-8-3-2-7-12-18-20-14-9-15-21-18/h4-6,10-11,18H,2,7,9,12-16H2,1H3
InChIKeyNCFSDNFQYBXJJR-UHFFFAOYSA-N
MW319.54 g/mol
LogP4.49
Rot. Bonds6

About N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine

N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine (PubChem CID 14652347) has the molecular formula C18H25NS2 and a molecular weight of 319.54 g/mol. Its IUPAC name is N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine.

Molecular Properties

Compound NameN-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine
PubChem CID14652347
Molecular FormulaC18H25NS2
Molecular Weight319.54 g/mol
Exact Mass319.14
IUPAC NameN-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine
SMILESCN(CC#CCCCC1SCCCS1)Cc1ccccc1
InChIInChI=1S/C18H25NS2/c1-19(16-17-10-5-4-6-11-17)13-8-3-2-7-12-18-20-14-9-15-21-18/h4-6,10-11,18H,2,7,9,12-16H2,1H3
InChIKeyNCFSDNFQYBXJJR-UHFFFAOYSA-N
XLogP4.49
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 ≤ 54.49
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 N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine?
The IUPAC name of N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine (CID 14652347) is N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine.
What is the SMILES notation for N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine?
The canonical SMILES for N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine is CN(CC#CCCCC1SCCCS1)Cc1ccccc1.
What is the InChIKey of N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine?
The InChIKey is NCFSDNFQYBXJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS2/c1-19(16-17-10-5-4-6-11-17)13-8-3-2-7-12-18-20-14-9-15-21-18/h4-6,10-11,18H,2,7,9,12-16H2,1H3.
What are the key properties of N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine?
N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine has a molecular weight of 319.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(1,3-dithian-2-yl)-N-methylhex-2-yn-1-amine is sourced from PubChem (CID 14652347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).