1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine

C13H16N4O2 — CID 103884401

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCn1cnc(CNCc2cccc3c2OCCO3)n1
InChIInChI=1S/C13H16N4O2/c1-17-9-15-12(16-17)8-14-7-10-3-2-4-11-13(10)19-6-5-18-11/h2-4,9,14H,5-8H2,1H3
InChIKeyRRPLYPSHJLCHOF-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.88
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 103884401) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID103884401
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCn1cnc(CNCc2cccc3c2OCCO3)n1
InChIInChI=1S/C13H16N4O2/c1-17-9-15-12(16-17)8-14-7-10-3-2-4-11-13(10)19-6-5-18-11/h2-4,9,14H,5-8H2,1H3
InChIKeyRRPLYPSHJLCHOF-UHFFFAOYSA-N
XLogP0.88
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine with MolForge

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Related Compounds

N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride
CID 155821755
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626830
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884573
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63237375
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884596
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine
CID 43583958
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 62524869
4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol
CID 115603263
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 103884401) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is Cn1cnc(CNCc2cccc3c2OCCO3)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is RRPLYPSHJLCHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17-9-15-12(16-17)8-14-7-10-3-2-4-11-13(10)19-6-5-18-11/h2-4,9,14H,5-8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 260.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 103884401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).