1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine

C13H22N2OS — CID 80644524

IUPAC1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1ccc(SCCCOC)nc1
InChIInChI=1S/C13H22N2OS/c1-3-12(14)9-11-5-6-13(15-10-11)17-8-4-7-16-2/h5-6,10,12H,3-4,7-9,14H2,1-2H3
InChIKeyVVNQGOVZUSEXRX-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.49
Rot. Bonds8

About 1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine

1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine (PubChem CID 80644524) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine.

Molecular Properties

Compound Name1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine
PubChem CID80644524
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1ccc(SCCCOC)nc1
InChIInChI=1S/C13H22N2OS/c1-3-12(14)9-11-5-6-13(15-10-11)17-8-4-7-16-2/h5-6,10,12H,3-4,7-9,14H2,1-2H3
InChIKeyVVNQGOVZUSEXRX-UHFFFAOYSA-N
XLogP2.49
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine?
The IUPAC name of 1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine (CID 80644524) is 1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine.
What is the SMILES notation for 1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine?
The canonical SMILES for 1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine is CCC(N)Cc1ccc(SCCCOC)nc1.
What is the InChIKey of 1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine?
The InChIKey is VVNQGOVZUSEXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-3-12(14)9-11-5-6-13(15-10-11)17-8-4-7-16-2/h5-6,10,12H,3-4,7-9,14H2,1-2H3.
What are the key properties of 1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine?
1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine has a molecular weight of 254.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methoxypropylsulfanyl)-3-pyridinyl]butan-2-amine is sourced from PubChem (CID 80644524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).