1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine

C16H20N2OS — CID 80651549

IUPAC1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ccc(OC)cc2)nc1
InChIInChI=1S/C16H20N2OS/c1-3-13(17)10-12-4-9-16(18-11-12)20-15-7-5-14(19-2)6-8-15/h4-9,11,13H,3,10,17H2,1-2H3
InChIKeyXCTWPIDECFHWPD-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.52
Rot. Bonds6

About 1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine

1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine (PubChem CID 80651549) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine.

Molecular Properties

Compound Name1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine
PubChem CID80651549
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ccc(OC)cc2)nc1
InChIInChI=1S/C16H20N2OS/c1-3-13(17)10-12-4-9-16(18-11-12)20-15-7-5-14(19-2)6-8-15/h4-9,11,13H,3,10,17H2,1-2H3
InChIKeyXCTWPIDECFHWPD-UHFFFAOYSA-N
XLogP3.52
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine?
The IUPAC name of 1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine (CID 80651549) is 1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine.
What is the SMILES notation for 1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine?
The canonical SMILES for 1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine is CCC(N)Cc1ccc(Sc2ccc(OC)cc2)nc1.
What is the InChIKey of 1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine?
The InChIKey is XCTWPIDECFHWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-3-13(17)10-12-4-9-16(18-11-12)20-15-7-5-14(19-2)6-8-15/h4-9,11,13H,3,10,17H2,1-2H3.
What are the key properties of 1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine?
1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine has a molecular weight of 288.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]butan-2-amine is sourced from PubChem (CID 80651549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).