1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine

C16H24N2O2S — CID 103698758

IUPAC1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
SMILESCSc1cc2c(cc1CNCC1CCCN1C)OCCO2
InChIInChI=1S/C16H24N2O2S/c1-18-5-3-4-13(18)11-17-10-12-8-14-15(9-16(12)21-2)20-7-6-19-14/h8-9,13,17H,3-7,10-11H2,1-2H3
InChIKeyOMEUFNUQFKGUMX-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.36
Rot. Bonds5

About 1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine

1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine (PubChem CID 103698758) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
PubChem CID103698758
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
SMILESCSc1cc2c(cc1CNCC1CCCN1C)OCCO2
InChIInChI=1S/C16H24N2O2S/c1-18-5-3-4-13(18)11-17-10-12-8-14-15(9-16(12)21-2)20-7-6-19-14/h8-9,13,17H,3-7,10-11H2,1-2H3
InChIKeyOMEUFNUQFKGUMX-UHFFFAOYSA-N
XLogP2.36
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-dimethylcyclopropyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 103699453
1-(2-methylcyclopentyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 107417416
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanamine
CID 83960579
1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 64988444
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884573
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
CID 64989579
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 64988538
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-1-amine
CID 64989479
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine
CID 64988294
N-[(2-chloro-5-fluorophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 114138263
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propane-1,2-diol
CID 66177597

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The IUPAC name of 1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine (CID 103698758) is 1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The canonical SMILES for 1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine is CSc1cc2c(cc1CNCC1CCCN1C)OCCO2.
What is the InChIKey of 1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The InChIKey is OMEUFNUQFKGUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-18-5-3-4-13(18)11-17-10-12-8-14-15(9-16(12)21-2)20-7-6-19-14/h8-9,13,17H,3-7,10-11H2,1-2H3.
What are the key properties of 1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine has a molecular weight of 308.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine is sourced from PubChem (CID 103698758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).