N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine

C13H22N2S — CID 62578353

IUPACN-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine
SMILESCC(C)CNCCCCSc1ccccn1
InChIInChI=1S/C13H22N2S/c1-12(2)11-14-8-5-6-10-16-13-7-3-4-9-15-13/h3-4,7,9,12,14H,5-6,8,10-11H2,1-2H3
InChIKeyNIHIQBPLCYOXFB-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.20
Rot. Bonds8

About N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine

N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine (PubChem CID 62578353) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine
PubChem CID62578353
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine
SMILESCC(C)CNCCCCSc1ccccn1
InChIInChI=1S/C13H22N2S/c1-12(2)11-14-8-5-6-10-16-13-7-3-4-9-15-13/h3-4,7,9,12,14H,5-6,8,10-11H2,1-2H3
InChIKeyNIHIQBPLCYOXFB-UHFFFAOYSA-N
XLogP3.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.20
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 N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine?
The IUPAC name of N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine (CID 62578353) is N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine?
The canonical SMILES for N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine is CC(C)CNCCCCSc1ccccn1.
What is the InChIKey of N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine?
The InChIKey is NIHIQBPLCYOXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-12(2)11-14-8-5-6-10-16-13-7-3-4-9-15-13/h3-4,7,9,12,14H,5-6,8,10-11H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine?
N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine has a molecular weight of 238.40 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine is sourced from PubChem (CID 62578353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).