6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine

C12H17N3O2 — CID 62137118

IUPAC6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1N1CCNCC1)OCCO2
InChIInChI=1S/C12H17N3O2/c13-9-7-11-12(17-6-5-16-11)8-10(9)15-3-1-14-2-4-15/h7-8,14H,1-6,13H2
InChIKeyFTFDFYBUDOFUQI-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.45
Rot. Bonds1

About 6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine

6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 62137118) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID62137118
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1N1CCNCC1)OCCO2
InChIInChI=1S/C12H17N3O2/c13-9-7-11-12(17-6-5-16-11)8-10(9)15-3-1-14-2-4-15/h7-8,14H,1-6,13H2
InChIKeyFTFDFYBUDOFUQI-UHFFFAOYSA-N
XLogP0.45
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
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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Launch Full Analysis

Related Compounds

1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine
CID 18918724
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone
CID 82550269
5-methyl-2-piperazin-1-ylaniline
CID 62137468
6-(1,3-dihydroisoindol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62204823
6-(2,2-dimethylmorpholin-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43592539
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-3-piperazin-1-ylpropan-1-ol
CID 82550270
6-(3,4-dimethoxypyrrolidin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103530636
2,4-dimethyl-5-piperazin-1-ylaniline
CID 4738791
4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile
CID 79675044
5-fluoro-4-methoxy-2-piperazin-1-ylaniline
CID 63597500
4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 82231560
[4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylmorpholin-2-yl]methanol
CID 102931988

Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine (CID 62137118) is 6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine is Nc1cc2c(cc1N1CCNCC1)OCCO2.
What is the InChIKey of 6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is FTFDFYBUDOFUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-9-7-11-12(17-6-5-16-11)8-10(9)15-3-1-14-2-4-15/h7-8,14H,1-6,13H2.
What are the key properties of 6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine?
6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 235.29 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 62137118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).