N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine

C17H22N2OS — CID 80628187

IUPACN-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(SCc2ccccc2)c(C)c1
InChIInChI=1S/C17H22N2OS/c1-14-10-16(11-18-8-9-20-2)12-19-17(14)21-13-15-6-4-3-5-7-15/h3-7,10,12,18H,8-9,11,13H2,1-2H3
InChIKeyKBODTZAWNXSLPA-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.42
Rot. Bonds8

About N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine

N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine (PubChem CID 80628187) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine
PubChem CID80628187
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(SCc2ccccc2)c(C)c1
InChIInChI=1S/C17H22N2OS/c1-14-10-16(11-18-8-9-20-2)12-19-17(14)21-13-15-6-4-3-5-7-15/h3-7,10,12,18H,8-9,11,13H2,1-2H3
InChIKeyKBODTZAWNXSLPA-UHFFFAOYSA-N
XLogP3.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[5-methyl-6-(5-methylpyrimidin-2-yl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80640181
N-[[6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 114792392
2-methoxy-N-[[5-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80640543
N-benzyl-2-methoxyethanamine;fluoromethane
CID 176962791
2-methoxy-N-[[2-(phenylsulfanylmethyl)pyrimidin-5-yl]methyl]ethanamine
CID 65143216
N-[[6-[(2-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 103290770
N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-2-methoxyethanamine
CID 63062517
2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine
CID 80640118
2-methoxy-N-[[2-(2-phenylethyl)pyrimidin-5-yl]methyl]ethanamine
CID 62755354
2-methoxy-N-[(2-phenylpyrimidin-5-yl)methyl]ethanamine
CID 60955129
2-methoxy-N-[(5-methyl-6-pyridin-3-yloxy-3-pyridinyl)methyl]ethanamine
CID 80633302
N-[[6-(azepan-1-yl)-5-methyl-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80629363

Frequently Asked Questions

What is the IUPAC name of N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine (CID 80628187) is N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine is COCCNCc1cnc(SCc2ccccc2)c(C)c1.
What is the InChIKey of N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine?
The InChIKey is KBODTZAWNXSLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-14-10-16(11-18-8-9-20-2)12-19-17(14)21-13-15-6-4-3-5-7-15/h3-7,10,12,18H,8-9,11,13H2,1-2H3.
What are the key properties of N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine?
N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine has a molecular weight of 302.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-benzylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 80628187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).