2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine

C12H20N2S — CID 79260438

IUPAC2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine
SMILESCCCCSCc1cc(NCC)ccn1
InChIInChI=1S/C12H20N2S/c1-3-5-8-15-10-12-9-11(13-4-2)6-7-14-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,13,14)
InChIKeyAKGPKEXQDHQURA-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.55
Rot. Bonds7

About 2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine

2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine (PubChem CID 79260438) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine
PubChem CID79260438
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine
SMILESCCCCSCc1cc(NCC)ccn1
InChIInChI=1S/C12H20N2S/c1-3-5-8-15-10-12-9-11(13-4-2)6-7-14-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,13,14)
InChIKeyAKGPKEXQDHQURA-UHFFFAOYSA-N
XLogP3.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.55
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 2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine?
The IUPAC name of 2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine (CID 79260438) is 2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine.
What is the SMILES notation for 2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine?
The canonical SMILES for 2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine is CCCCSCc1cc(NCC)ccn1.
What is the InChIKey of 2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine?
The InChIKey is AKGPKEXQDHQURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-3-5-8-15-10-12-9-11(13-4-2)6-7-14-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,13,14).
What are the key properties of 2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine?
2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine has a molecular weight of 224.37 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine is sourced from PubChem (CID 79260438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).