N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine

C16H20N2O2S — CID 64988977

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine
SMILESCOc1cc(CNCc2ccncc2)c(SC)cc1OC
InChIInChI=1S/C16H20N2O2S/c1-19-14-8-13(16(21-3)9-15(14)20-2)11-18-10-12-4-6-17-7-5-12/h4-9,18H,10-11H2,1-3H3
InChIKeyGHWNMEOCAFWTGM-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.11
Rot. Bonds7

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine (PubChem CID 64988977) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine
PubChem CID64988977
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine
SMILESCOc1cc(CNCc2ccncc2)c(SC)cc1OC
InChIInChI=1S/C16H20N2O2S/c1-19-14-8-13(16(21-3)9-15(14)20-2)11-18-10-12-4-6-17-7-5-12/h4-9,18H,10-11H2,1-3H3
InChIKeyGHWNMEOCAFWTGM-UHFFFAOYSA-N
XLogP3.11
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66535683
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82872962
1-pyridin-4-yl-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351776
N-[(5-chloro-2-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17331835
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66530872
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480
1-(4,5-dimethoxy-2-methylsulfanylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 64988354
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 66535002
1-(4,5-dimethoxy-2-methylsulfanylphenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103743388
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115646551
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
N-ethyl-N-[[3-methoxy-4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]ethanamine
CID 84746117

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine (CID 64988977) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine is COc1cc(CNCc2ccncc2)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is GHWNMEOCAFWTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-19-14-8-13(16(21-3)9-15(14)20-2)11-18-10-12-4-6-17-7-5-12/h4-9,18H,10-11H2,1-3H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 304.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 64988977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).