2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

C15H19N3O2 — CID 43663510

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19N3O2/c1-11-13(10-17-18-11)9-16-5-4-12-2-3-14-15(8-12)20-7-6-19-14/h2-3,8,10,16H,4-7,9H2,1H3,(H,17,18)
InChIKeyPQDNERQTKUOAOD-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.82
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 43663510) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID43663510
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19N3O2/c1-11-13(10-17-18-11)9-16-5-4-12-2-3-14-15(8-12)20-7-6-19-14/h2-3,8,10,16H,4-7,9H2,1H3,(H,17,18)
InChIKeyPQDNERQTKUOAOD-UHFFFAOYSA-N
XLogP1.82
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747301
2-(3-methylphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 55062757
2-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 132891753
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine
CID 119148864
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine
CID 64988312
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546166
4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol
CID 111336603
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 43663510) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is Cc1[nH]ncc1CNCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is PQDNERQTKUOAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-13(10-17-18-11)9-16-5-4-12-2-3-14-15(8-12)20-7-6-19-14/h2-3,8,10,16H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 273.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 43663510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).