N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine

C13H22N2S — CID 107756445

IUPACN-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine
SMILESCCCCCSCc1ccc(NCC)nc1
InChIInChI=1S/C13H22N2S/c1-3-5-6-9-16-11-12-7-8-13(14-4-2)15-10-12/h7-8,10H,3-6,9,11H2,1-2H3,(H,14,15)
InChIKeyXKXKRDIVBUKRFH-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.94
Rot. Bonds8

About N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine

N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine (PubChem CID 107756445) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine
PubChem CID107756445
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine
SMILESCCCCCSCc1ccc(NCC)nc1
InChIInChI=1S/C13H22N2S/c1-3-5-6-9-16-11-12-7-8-13(14-4-2)15-10-12/h7-8,10H,3-6,9,11H2,1-2H3,(H,14,15)
InChIKeyXKXKRDIVBUKRFH-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-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 N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine?
The IUPAC name of N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine (CID 107756445) is N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine.
What is the SMILES notation for N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine?
The canonical SMILES for N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine is CCCCCSCc1ccc(NCC)nc1.
What is the InChIKey of N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine?
The InChIKey is XKXKRDIVBUKRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-3-5-6-9-16-11-12-7-8-13(14-4-2)15-10-12/h7-8,10H,3-6,9,11H2,1-2H3,(H,14,15).
What are the key properties of N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine?
N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine has a molecular weight of 238.40 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine is sourced from PubChem (CID 107756445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).