3-methyl-N-(2-methylsulfanylethyl)butan-1-amine

C8H19NS — CID 22722754

IUPAC3-methyl-N-(2-methylsulfanylethyl)butan-1-amine
SMILESCSCCNCCC(C)C
InChIInChI=1S/C8H19NS/c1-8(2)4-5-9-6-7-10-3/h8-9H,4-7H2,1-3H3
InChIKeyINPITRRDYCALIP-UHFFFAOYSA-N
MW161.31 g/mol
LogP1.99
Rot. Bonds6

About 3-methyl-N-(2-methylsulfanylethyl)butan-1-amine

3-methyl-N-(2-methylsulfanylethyl)butan-1-amine (PubChem CID 22722754) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfanylethyl)butan-1-amine
PubChem CID22722754
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC Name3-methyl-N-(2-methylsulfanylethyl)butan-1-amine
SMILESCSCCNCCC(C)C
InChIInChI=1S/C8H19NS/c1-8(2)4-5-9-6-7-10-3/h8-9H,4-7H2,1-3H3
InChIKeyINPITRRDYCALIP-UHFFFAOYSA-N
XLogP1.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-N-(2-methylsulfanylethyl)butan-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 3-methyl-N-(2-methylsulfanylethyl)butan-1-amine?
The IUPAC name of 3-methyl-N-(2-methylsulfanylethyl)butan-1-amine (CID 22722754) is 3-methyl-N-(2-methylsulfanylethyl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylsulfanylethyl)butan-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylsulfanylethyl)butan-1-amine is CSCCNCCC(C)C.
What is the InChIKey of 3-methyl-N-(2-methylsulfanylethyl)butan-1-amine?
The InChIKey is INPITRRDYCALIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NS/c1-8(2)4-5-9-6-7-10-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-methyl-N-(2-methylsulfanylethyl)butan-1-amine?
3-methyl-N-(2-methylsulfanylethyl)butan-1-amine has a molecular weight of 161.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 22722754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).