N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine

C15H21N3O2S — CID 82872962

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
SMILESCOc1cc(CNCc2ccn(C)n2)c(SC)cc1OC
InChIInChI=1S/C15H21N3O2S/c1-18-6-5-12(17-18)10-16-9-11-7-13(19-2)14(20-3)8-15(11)21-4/h5-8,16H,9-10H2,1-4H3
InChIKeyYILDIMQXZVDCSG-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.45
Rot. Bonds7

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine (PubChem CID 82872962) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
PubChem CID82872962
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
SMILESCOc1cc(CNCc2ccn(C)n2)c(SC)cc1OC
InChIInChI=1S/C15H21N3O2S/c1-18-6-5-12(17-18)10-16-9-11-7-13(19-2)14(20-3)8-15(11)21-4/h5-8,16H,9-10H2,1-4H3
InChIKeyYILDIMQXZVDCSG-UHFFFAOYSA-N
XLogP2.45
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78943295
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 64988977
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19623019
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 64988879
2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 115320187
2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 106787787
1-(4-methoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19618961
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480
1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19623018
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 64988748
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920760
N-[(2-ethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78921714

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine (CID 82872962) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine is COc1cc(CNCc2ccn(C)n2)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The InChIKey is YILDIMQXZVDCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-18-6-5-12(17-18)10-16-9-11-7-13(19-2)14(20-3)8-15(11)21-4/h5-8,16H,9-10H2,1-4H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine has a molecular weight of 307.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 82872962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).