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

C17H28N2O2S — CID 119137986

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCc2cc(OC)c(OC)cc2SC)C1
InChIInChI=1S/C17H28N2O2S/c1-5-19-7-6-13(12-19)10-18-11-14-8-15(20-2)16(21-3)9-17(14)22-4/h8-9,13,18H,5-7,10-12H2,1-4H3
InChIKeyYALPTRLBZBISBC-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.86
Rot. Bonds8

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

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine (PubChem CID 119137986) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
PubChem CID119137986
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCc2cc(OC)c(OC)cc2SC)C1
InChIInChI=1S/C17H28N2O2S/c1-5-19-7-6-13(12-19)10-18-11-14-8-15(20-2)16(21-3)9-17(14)22-4/h8-9,13,18H,5-7,10-12H2,1-4H3
InChIKeyYALPTRLBZBISBC-UHFFFAOYSA-N
XLogP2.86
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855833
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855864
4-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]-2,6-dimethoxyphenol
CID 60855504
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115646551
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 115761800
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 64988249
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417415
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 64988879
1-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]ethanol
CID 64988404
N-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]acetamide
CID 64988148
1-(1-ethylpiperidin-4-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 104791714
N-[(2,4-dichlorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60856676

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine (CID 119137986) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine is CCN1CCC(CNCc2cc(OC)c(OC)cc2SC)C1.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The InChIKey is YALPTRLBZBISBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-5-19-7-6-13(12-19)10-18-11-14-8-15(20-2)16(21-3)9-17(14)22-4/h8-9,13,18H,5-7,10-12H2,1-4H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine has a molecular weight of 324.49 g/mol, XLogP of 2.86, 8 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-(1-ethylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 119137986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).