N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine

C17H22N2OS — CID 80637131

IUPACN-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Oc2ccccc2SC)c(C)c1
InChIInChI=1S/C17H22N2OS/c1-4-9-18-11-14-10-13(2)17(19-12-14)20-15-7-5-6-8-16(15)21-3/h5-8,10,12,18H,4,9,11H2,1-3H3
InChIKeyLAWRSJSJCXGXIG-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.40
Rot. Bonds7

About N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine

N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 80637131) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine
PubChem CID80637131
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Oc2ccccc2SC)c(C)c1
InChIInChI=1S/C17H22N2OS/c1-4-9-18-11-14-10-13(2)17(19-12-14)20-15-7-5-6-8-16(15)21-3/h5-8,10,12,18H,4,9,11H2,1-3H3
InChIKeyLAWRSJSJCXGXIG-UHFFFAOYSA-N
XLogP4.40
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[6-(3-fluoro-4-methylphenoxy)-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 107169889
N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 80639530
N-[[5-chloro-6-(2-chlorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62297479
N-[[6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]ethanamine
CID 55244250
N-[[6-(3-chloro-2-fluorophenoxy)-5-methyl-3-pyridinyl]methyl]ethanamine
CID 116689576
N-[[6-(2,3-dichlorophenoxy)-5-methyl-3-pyridinyl]methyl]ethanamine
CID 80635568
N-[[5-chloro-6-(4-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62295927
N-[[5-chloro-6-(2-methylphenoxy)-3-pyridinyl]methyl]ethanamine
CID 55058407
N-[[6-(2-bromo-4-fluorophenoxy)-5-chloro-3-pyridinyl]methyl]propan-1-amine
CID 62298131
N-[[6-(2,3-dimethylphenoxy)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 80637091
2-methoxy-N-[(5-methyl-6-pyridin-3-yloxy-3-pyridinyl)methyl]ethanamine
CID 80633302
N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
CID 63647733

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine (CID 80637131) is N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cnc(Oc2ccccc2SC)c(C)c1.
What is the InChIKey of N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is LAWRSJSJCXGXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-4-9-18-11-14-10-13(2)17(19-12-14)20-15-7-5-6-8-16(15)21-3/h5-8,10,12,18H,4,9,11H2,1-3H3.
What are the key properties of N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine?
N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 302.44 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 80637131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).