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

C13H22N2OS — CID 80651178

IUPAC2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol
SMILESCCCNCc1ccc(SCC(C)CO)nc1
InChIInChI=1S/C13H22N2OS/c1-3-6-14-7-12-4-5-13(15-8-12)17-10-11(2)9-16/h4-5,8,11,14,16H,3,6-7,9-10H2,1-2H3
InChIKeyHBHPLCGLEBLBQP-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.30
Rot. Bonds8

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

2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol (PubChem CID 80651178) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol
PubChem CID80651178
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol
SMILESCCCNCc1ccc(SCC(C)CO)nc1
InChIInChI=1S/C13H22N2OS/c1-3-6-14-7-12-4-5-13(15-8-12)17-10-11(2)9-16/h4-5,8,11,14,16H,3,6-7,9-10H2,1-2H3
InChIKeyHBHPLCGLEBLBQP-UHFFFAOYSA-N
XLogP2.30
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.30
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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Related Compounds

3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol
CID 80650754
N-[(6-methylsulfanyl-3-pyridinyl)methyl]propan-1-amine
CID 80651243
2-methyl-N-[[6-(2-methylpropylsulfanyl)-3-pyridinyl]methyl]propan-1-amine
CID 80639485
3-[(5-methoxy-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 106504352
2-methyl-3-[6-(propylamino)pyrazin-2-yl]sulfanylpropan-1-ol
CID 80890913
N-[[6-(4-fluorophenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80639944
N-[[6-(2,5-dichlorophenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80640608
2-methyl-N-[[6-(2-methylpropylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
CID 80639399
N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80650829
N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine
CID 115383866
N-[[6-(4-propan-2-ylphenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80639770
3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol
CID 80651761

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
The IUPAC name of 2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol (CID 80651178) is 2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
The canonical SMILES for 2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol is CCCNCc1ccc(SCC(C)CO)nc1.
What is the InChIKey of 2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
The InChIKey is HBHPLCGLEBLBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-3-6-14-7-12-4-5-13(15-8-12)17-10-11(2)9-16/h4-5,8,11,14,16H,3,6-7,9-10H2,1-2H3.
What are the key properties of 2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol has a molecular weight of 254.40 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol is sourced from PubChem (CID 80651178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).