[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine

C14H16N4O2 — CID 96668348

IUPAC[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine
SMILESCc1nc(CN)nc(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H16N4O2/c1-9-16-13(8-15)18-14(17-9)10-3-4-11-12(7-10)20-6-2-5-19-11/h3-4,7H,2,5-6,8,15H2,1H3
InChIKeyPYHCULCATMALPJ-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.47
Rot. Bonds2

About [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine (PubChem CID 96668348) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine
PubChem CID96668348
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine
SMILESCc1nc(CN)nc(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H16N4O2/c1-9-16-13(8-15)18-14(17-9)10-3-4-11-12(7-10)20-6-2-5-19-11/h3-4,7H,2,5-6,8,15H2,1H3
InChIKeyPYHCULCATMALPJ-UHFFFAOYSA-N
XLogP1.47
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine with MolForge

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Related Compounds

4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine
CID 80550965
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-4-amine
CID 62203853
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine
CID 116823432
[4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine
CID 84611469
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpyrimidin-5-amine
CID 82477974
[6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine
CID 116857624
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine
CID 43557784
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,6-diethylpyrimidin-4-amine
CID 62201527
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-yl]propan-1-amine
CID 106223951
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrimidine
CID 43557902
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanamine
CID 28808405
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-amine
CID 82079467

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine?
The IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine (CID 96668348) is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine.
What is the SMILES notation for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine?
The canonical SMILES for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine is Cc1nc(CN)nc(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine?
The InChIKey is PYHCULCATMALPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9-16-13(8-15)18-14(17-9)10-3-4-11-12(7-10)20-6-2-5-19-11/h3-4,7H,2,5-6,8,15H2,1H3.
What are the key properties of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine?
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine has a molecular weight of 272.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine is sourced from PubChem (CID 96668348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).