N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine

C17H27NO2S — CID 107417415

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine
SMILESCOc1cc(CNCC2CCCC2C)c(SC)cc1OC
InChIInChI=1S/C17H27NO2S/c1-12-6-5-7-13(12)10-18-11-14-8-15(19-2)16(20-3)9-17(14)21-4/h8-9,12-13,18H,5-7,10-11H2,1-4H3
InChIKeyICJJRFUUQFVXCD-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.95
Rot. Bonds7

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

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine (PubChem CID 107417415) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine
PubChem CID107417415
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine
SMILESCOc1cc(CNCC2CCCC2C)c(SC)cc1OC
InChIInChI=1S/C17H27NO2S/c1-12-6-5-7-13(12)10-18-11-14-8-15(19-2)16(20-3)9-17(14)21-4/h8-9,12-13,18H,5-7,10-11H2,1-4H3
InChIKeyICJJRFUUQFVXCD-UHFFFAOYSA-N
XLogP3.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115646551
1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 107417416
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine
CID 64988551
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 104791705
1-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]ethanol
CID 64988404
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 119137986
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 64988445
1-cyclobutyl-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
CID 43298524
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 64988879
N-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]acetamide
CID 64988148
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-ethylcyclobutan-1-amine
CID 115673856
1-(4,5-dimethoxy-2-methylsulfanylphenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103743388

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine (CID 107417415) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine is COc1cc(CNCC2CCCC2C)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine?
The InChIKey is ICJJRFUUQFVXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-12-6-5-7-13(12)10-18-11-14-8-15(19-2)16(20-3)9-17(14)21-4/h8-9,12-13,18H,5-7,10-11H2,1-4H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine has a molecular weight of 309.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopentyl)methanamine is sourced from PubChem (CID 107417415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).