1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine

C13H15ClN4O2 — CID 114419624

IUPAC1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2cc(Cl)cc3c2OCOC3)nn1
InChIInChI=1S/C13H15ClN4O2/c1-8(15)12-5-18(17-16-12)4-9-2-11(14)3-10-6-19-7-20-13(9)10/h2-3,5,8H,4,6-7,15H2,1H3
InChIKeyMQMPRACTYNPDDW-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.87
Rot. Bonds3

About 1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine

1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine (PubChem CID 114419624) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine
PubChem CID114419624
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2cc(Cl)cc3c2OCOC3)nn1
InChIInChI=1S/C13H15ClN4O2/c1-8(15)12-5-18(17-16-12)4-9-2-11(14)3-10-6-19-7-20-13(9)10/h2-3,5,8H,4,6-7,15H2,1H3
InChIKeyMQMPRACTYNPDDW-UHFFFAOYSA-N
XLogP1.87
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66194273
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole
CID 84587319
1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine
CID 114420187
1-(6-chloro-4H-1,3-benzodioxin-8-yl)propan-2-amine
CID 83893022
1-[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419411
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419923
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
CID 66138360
1-[1-[(2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 114420088
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62333763
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole
CID 7564478

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine (CID 114419624) is 1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine is CC(N)c1cn(Cc2cc(Cl)cc3c2OCOC3)nn1.
What is the InChIKey of 1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine?
The InChIKey is MQMPRACTYNPDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-8(15)12-5-18(17-16-12)4-9-2-11(14)3-10-6-19-7-20-13(9)10/h2-3,5,8H,4,6-7,15H2,1H3.
What are the key properties of 1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine?
1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine has a molecular weight of 294.74 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).