3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine

C13H29NS — CID 123912490

IUPAC3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine
SMILESCCCSCC(NCC(C)CC)C(C)C
InChIInChI=1S/C13H29NS/c1-6-8-15-10-13(11(3)4)14-9-12(5)7-2/h11-14H,6-10H2,1-5H3
InChIKeySLPKUQMBQSELBQ-UHFFFAOYSA-N
MW231.45 g/mol
LogP3.79
Rot. Bonds9

About 3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine

3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine (PubChem CID 123912490) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is 3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine
PubChem CID123912490
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine
SMILESCCCSCC(NCC(C)CC)C(C)C
InChIInChI=1S/C13H29NS/c1-6-8-15-10-13(11(3)4)14-9-12(5)7-2/h11-14H,6-10H2,1-5H3
InChIKeySLPKUQMBQSELBQ-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 53.79
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 3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine?
The IUPAC name of 3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine (CID 123912490) is 3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine.
What is the SMILES notation for 3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine?
The canonical SMILES for 3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine is CCCSCC(NCC(C)CC)C(C)C.
What is the InChIKey of 3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine?
The InChIKey is SLPKUQMBQSELBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-6-8-15-10-13(11(3)4)14-9-12(5)7-2/h11-14H,6-10H2,1-5H3.
What are the key properties of 3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine?
3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine has a molecular weight of 231.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylbutyl)-1-propylsulfanylbutan-2-amine is sourced from PubChem (CID 123912490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).