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

C15H19N3O2S — CID 64988200

IUPACN-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine
SMILESCSc1cc2c(cc1CNCCn1cccn1)OCCO2
InChIInChI=1S/C15H19N3O2S/c1-21-15-10-14-13(19-7-8-20-14)9-12(15)11-16-4-6-18-5-2-3-17-18/h2-3,5,9-10,16H,4,6-8,11H2,1H3
InChIKeyZOFSFMRMCBUCFQ-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.17
Rot. Bonds6

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

N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine (PubChem CID 64988200) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine
PubChem CID64988200
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine
SMILESCSc1cc2c(cc1CNCCn1cccn1)OCCO2
InChIInChI=1S/C15H19N3O2S/c1-21-15-10-14-13(19-7-8-20-14)9-12(15)11-16-4-6-18-5-2-3-17-18/h2-3,5,9-10,16H,4,6-8,11H2,1H3
InChIKeyZOFSFMRMCBUCFQ-UHFFFAOYSA-N
XLogP2.17
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-1-amine
CID 64989479
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
CID 64989579
3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
CID 64988204
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884573
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988787
N,N-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988150
methyl 3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 64988883
1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol
CID 103876268
1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine
CID 115673759
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propane-1,2-diol
CID 66177597
1-(1-methylpyrrolidin-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 103698758
2-pyrazol-1-yl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 62473154

Frequently Asked Questions

What is the IUPAC name of N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine (CID 64988200) is N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine is CSc1cc2c(cc1CNCCn1cccn1)OCCO2.
What is the InChIKey of N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is ZOFSFMRMCBUCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-21-15-10-14-13(19-7-8-20-14)9-12(15)11-16-4-6-18-5-2-3-17-18/h2-3,5,9-10,16H,4,6-8,11H2,1H3.
What are the key properties of N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine?
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 305.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 64988200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).