4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine

C13H27NOS — CID 62989814

IUPAC4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine
SMILESCC(C)CCCNCCSC1CCOCC1
InChIInChI=1S/C13H27NOS/c1-12(2)4-3-7-14-8-11-16-13-5-9-15-10-6-13/h12-14H,3-11H2,1-2H3
InChIKeyYAAMNNPAIPGLQX-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.92
Rot. Bonds8

About 4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine

4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine (PubChem CID 62989814) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine.

Molecular Properties

Compound Name4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine
PubChem CID62989814
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine
SMILESCC(C)CCCNCCSC1CCOCC1
InChIInChI=1S/C13H27NOS/c1-12(2)4-3-7-14-8-11-16-13-5-9-15-10-6-13/h12-14H,3-11H2,1-2H3
InChIKeyYAAMNNPAIPGLQX-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine?
The IUPAC name of 4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine (CID 62989814) is 4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine.
What is the SMILES notation for 4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine?
The canonical SMILES for 4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine is CC(C)CCCNCCSC1CCOCC1.
What is the InChIKey of 4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine?
The InChIKey is YAAMNNPAIPGLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-12(2)4-3-7-14-8-11-16-13-5-9-15-10-6-13/h12-14H,3-11H2,1-2H3.
What are the key properties of 4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine?
4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine is sourced from PubChem (CID 62989814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).