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

C13H16N4O2 — CID 82881816

IUPAC6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCn1ccc(CNc2cc3c(cc2N)OCCO3)n1
InChIInChI=1S/C13H16N4O2/c1-17-3-2-9(16-17)8-15-11-7-13-12(6-10(11)14)18-4-5-19-13/h2-3,6-7,15H,4-5,8,14H2,1H3
InChIKeyLLDCLDFPJCQFHJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.39
Rot. Bonds3

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

6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 82881816) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID82881816
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCn1ccc(CNc2cc3c(cc2N)OCCO3)n1
InChIInChI=1S/C13H16N4O2/c1-17-3-2-9(16-17)8-15-11-7-13-12(6-10(11)14)18-4-5-19-13/h2-3,6-7,15H,4-5,8,14H2,1H3
InChIKeyLLDCLDFPJCQFHJ-UHFFFAOYSA-N
XLogP1.39
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82882719
6-N-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 81170517
6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904773
6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103543335
5-iodo-3-N-[(1-methylpyrazol-3-yl)methyl]pyridine-2,3-diamine
CID 138522268
6-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54982377
4-N-[(1-methylpyrazol-3-yl)methyl]benzene-1,4-diamine
CID 82882084
6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 80681156
5-ethyl-4-N-[(1-methylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
CID 82875067
2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 19619185
6-N-[(1-methylpyrazol-3-yl)methyl]quinoline-5,6-diamine
CID 82881645
4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866817

Frequently Asked Questions

What is the IUPAC name of 6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 82881816) is 6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Cn1ccc(CNc2cc3c(cc2N)OCCO3)n1.
What is the InChIKey of 6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is LLDCLDFPJCQFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17-3-2-9(16-17)8-15-11-7-13-12(6-10(11)14)18-4-5-19-13/h2-3,6-7,15H,4-5,8,14H2,1H3.
What are the key properties of 6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 260.30 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 82881816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).