4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine

C15H33NS — CID 3026608

IUPAC4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine
SMILESCCCSCCCCNC(C)(CCC)CCC
InChIInChI=1S/C15H33NS/c1-5-10-15(4,11-6-2)16-12-8-9-14-17-13-7-3/h16H,5-14H2,1-4H3
InChIKeyNZOHEQCGUKFGLA-UHFFFAOYSA-N
MW259.50 g/mol
LogP4.86
Rot. Bonds12

About 4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine

4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine (PubChem CID 3026608) has the molecular formula C15H33NS and a molecular weight of 259.50 g/mol. Its IUPAC name is 4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine.

Molecular Properties

Compound Name4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine
PubChem CID3026608
Molecular FormulaC15H33NS
Molecular Weight259.50 g/mol
Exact Mass259.23
IUPAC Name4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine
SMILESCCCSCCCCNC(C)(CCC)CCC
InChIInChI=1S/C15H33NS/c1-5-10-15(4,11-6-2)16-12-8-9-14-17-13-7-3/h16H,5-14H2,1-4H3
InChIKeyNZOHEQCGUKFGLA-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-propylsulfanylbutyl)heptan-4-amine?
The IUPAC name of 4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine (CID 3026608) is 4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine.
What is the SMILES notation for 4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine?
The canonical SMILES for 4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine is CCCSCCCCNC(C)(CCC)CCC.
What is the InChIKey of 4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine?
The InChIKey is NZOHEQCGUKFGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NS/c1-5-10-15(4,11-6-2)16-12-8-9-14-17-13-7-3/h16H,5-14H2,1-4H3.
What are the key properties of 4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine?
4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine has a molecular weight of 259.50 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-propylsulfanylbutyl)heptan-4-amine is sourced from PubChem (CID 3026608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).