N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine

C10H17NOS — CID 79962432

IUPACN-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine
SMILESCC#CCC(NC)C1CSCCO1
InChIInChI=1S/C10H17NOS/c1-3-4-5-9(11-2)10-8-13-7-6-12-10/h9-11H,5-8H2,1-2H3
InChIKeyHJGGWNPSLHRLDA-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.12
Rot. Bonds3

About N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine

N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine (PubChem CID 79962432) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine.

Molecular Properties

Compound NameN-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine
PubChem CID79962432
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC NameN-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine
SMILESCC#CCC(NC)C1CSCCO1
InChIInChI=1S/C10H17NOS/c1-3-4-5-9(11-2)10-8-13-7-6-12-10/h9-11H,5-8H2,1-2H3
InChIKeyHJGGWNPSLHRLDA-UHFFFAOYSA-N
XLogP1.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine?
The IUPAC name of N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine (CID 79962432) is N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine.
What is the SMILES notation for N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine?
The canonical SMILES for N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine is CC#CCC(NC)C1CSCCO1.
What is the InChIKey of N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine?
The InChIKey is HJGGWNPSLHRLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-3-4-5-9(11-2)10-8-13-7-6-12-10/h9-11H,5-8H2,1-2H3.
What are the key properties of N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine?
N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine has a molecular weight of 199.32 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(1,4-oxathian-2-yl)pent-3-yn-1-amine is sourced from PubChem (CID 79962432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).