6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C13H16N4O2 — CID 54982377

IUPAC6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCc1[nH]ncc1CNc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H16N4O2/c1-8-9(7-16-17-8)6-15-11-5-13-12(4-10(11)14)18-2-3-19-13/h4-5,7,15H,2-3,6,14H2,1H3,(H,16,17)
InChIKeyLYWXUYCFLQZRDF-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.68
Rot. Bonds3

About 6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 54982377) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID54982377
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCc1[nH]ncc1CNc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H16N4O2/c1-8-9(7-16-17-8)6-15-11-5-13-12(4-10(11)14)18-2-3-19-13/h4-5,7,15H,2-3,6,14H2,1H3,(H,16,17)
InChIKeyLYWXUYCFLQZRDF-UHFFFAOYSA-N
XLogP1.68
TPSA85.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-dihydroindol-2-one
CID 54982616
6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103542950
3-amino-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide
CID 54982423
2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 66093758
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43663510
6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904068
6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904773
6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 82881816
6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54934736
4-amino-N-ethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzamide
CID 63360539
6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 81170517
2-fluoro-5-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663705

Frequently Asked Questions

What is the IUPAC name of 6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 54982377) is 6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Cc1[nH]ncc1CNc1cc2c(cc1N)OCCO2.
What is the InChIKey of 6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is LYWXUYCFLQZRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-9(7-16-17-8)6-15-11-5-13-12(4-10(11)14)18-2-3-19-13/h4-5,7,15H,2-3,6,14H2,1H3,(H,16,17).
What are the key properties of 6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 260.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 54982377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).