N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine

C15H19N3O2 — CID 104626830

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2cccc3c2OCCO3)n1
InChIInChI=1S/C15H19N3O2/c1-18-8-6-13(17-18)5-7-16-11-12-3-2-4-14-15(12)20-10-9-19-14/h2-4,6,8,16H,5,7,9-11H2,1H3
InChIKeyQBUWODMAZCWQAW-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.52
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 104626830) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID104626830
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2cccc3c2OCCO3)n1
InChIInChI=1S/C15H19N3O2/c1-18-8-6-13(17-18)5-7-16-11-12-3-2-4-14-15(12)20-10-9-19-14/h2-4,6,8,16H,5,7,9-11H2,1H3
InChIKeyQBUWODMAZCWQAW-UHFFFAOYSA-N
XLogP1.52
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxy-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
CID 138471340
2-Propanol, 3-(tert-butylamino)-1-(6-(1-(1H-pyrazol-1-yl)vinyl)phenoxy)-
CID 3069766
(3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazol-4-YL)methanol
CID 2060907
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazol-4-yl]acrylamide
CID 2176456
(NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 6905154
1-(Propan-2-ylamino)-3-[2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol
CID 15916952
1-(Propan-2-ylamino)-3-[2-(pyrazol-1-ylmethyl)phenoxy]propan-2-ol
CID 15917632
N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
CID 16189821
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-[4-(trifluoromethoxy)benzyl]methanamine
CID 16191383
1-[(8-methoxy-2H-chromen-3-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide
CID 45210659
1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 72145002
5-(3-(2-(4-fluoro-2-methylphenoxy) ethoxy)phenyl)-1-methyl-1H-pyrazole
CID 138471374

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine (CID 104626830) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine is Cn1ccc(CCNCc2cccc3c2OCCO3)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is QBUWODMAZCWQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-18-8-6-13(17-18)5-7-16-11-12-3-2-4-14-15(12)20-10-9-19-14/h2-4,6,8,16H,5,7,9-11H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 273.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104626830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).