3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol

C13H22N2OS — CID 80651345

IUPAC3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol
SMILESCc1cc(CNC(C)C)cnc1SCCCO
InChIInChI=1S/C13H22N2OS/c1-10(2)14-8-12-7-11(3)13(15-9-12)17-6-4-5-16/h7,9-10,14,16H,4-6,8H2,1-3H3
InChIKeyUXQRPBLVVGWAJU-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.36
Rot. Bonds7

About 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol

3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol (PubChem CID 80651345) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol
PubChem CID80651345
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol
SMILESCc1cc(CNC(C)C)cnc1SCCCO
InChIInChI=1S/C13H22N2OS/c1-10(2)14-8-12-7-11(3)13(15-9-12)17-6-4-5-16/h7,9-10,14,16H,4-6,8H2,1-3H3
InChIKeyUXQRPBLVVGWAJU-UHFFFAOYSA-N
XLogP2.36
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
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 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol (CID 80651345) is 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol is Cc1cc(CNC(C)C)cnc1SCCCO.
What is the InChIKey of 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol?
The InChIKey is UXQRPBLVVGWAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-10(2)14-8-12-7-11(3)13(15-9-12)17-6-4-5-16/h7,9-10,14,16H,4-6,8H2,1-3H3.
What are the key properties of 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol?
3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol has a molecular weight of 254.40 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol is sourced from PubChem (CID 80651345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).