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

C17H22N2OS — CID 80639530

IUPACN-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Sc2ccccc2OC)c(C)c1
InChIInChI=1S/C17H22N2OS/c1-4-9-18-11-14-10-13(2)17(19-12-14)21-16-8-6-5-7-15(16)20-3/h5-8,10,12,18H,4,9,11H2,1-3H3
InChIKeyBBEVSHXWWZRMOP-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.05
Rot. Bonds7

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

N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine (PubChem CID 80639530) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
PubChem CID80639530
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Sc2ccccc2OC)c(C)c1
InChIInChI=1S/C17H22N2OS/c1-4-9-18-11-14-10-13(2)17(19-12-14)21-16-8-6-5-7-15(16)20-3/h5-8,10,12,18H,4,9,11H2,1-3H3
InChIKeyBBEVSHXWWZRMOP-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

1-[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80651000
N-[[5-methyl-6-(2-methylsulfanylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 80637131
N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 80639402
2-methyl-N-[[5-methyl-6-(2-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80639314
2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 80640625
N-[[6-[(2-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 103290770
2-methyl-N-[[5-methyl-6-(2-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-2-amine
CID 80639313
N-[[5-chloro-6-(2-chlorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62297479
3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol
CID 80651761
N-[[6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 114792392
N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine
CID 80628187
2-methoxy-N-[[5-methyl-6-(5-methylpyrimidin-2-yl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80640181

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine (CID 80639530) is N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cnc(Sc2ccccc2OC)c(C)c1.
What is the InChIKey of N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is BBEVSHXWWZRMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-4-9-18-11-14-10-13(2)17(19-12-14)21-16-8-6-5-7-15(16)20-3/h5-8,10,12,18H,4,9,11H2,1-3H3.
What are the key properties of N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine?
N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 302.44 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 80639530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).