8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine

C16H25N3O2 — CID 114537156

IUPAC8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine
SMILESCC1CN(Cc2cc(N)cc3c2OCOC3)CC(C)N1C
InChIInChI=1S/C16H25N3O2/c1-11-6-19(7-12(2)18(11)3)8-13-4-15(17)5-14-9-20-10-21-16(13)14/h4-5,11-12H,6-10,17H2,1-3H3
InChIKeyCWGVABMNGVGJMT-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.66
Rot. Bonds2

About 8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine

8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine (PubChem CID 114537156) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine.

Molecular Properties

Compound Name8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine
PubChem CID114537156
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine
SMILESCC1CN(Cc2cc(N)cc3c2OCOC3)CC(C)N1C
InChIInChI=1S/C16H25N3O2/c1-11-6-19(7-12(2)18(11)3)8-13-4-15(17)5-14-9-20-10-21-16(13)14/h4-5,11-12H,6-10,17H2,1-3H3
InChIKeyCWGVABMNGVGJMT-UHFFFAOYSA-N
XLogP1.66
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine?
The IUPAC name of 8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine (CID 114537156) is 8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine.
What is the SMILES notation for 8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine?
The canonical SMILES for 8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine is CC1CN(Cc2cc(N)cc3c2OCOC3)CC(C)N1C.
What is the InChIKey of 8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine?
The InChIKey is CWGVABMNGVGJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-6-19(7-12(2)18(11)3)8-13-4-15(17)5-14-9-20-10-21-16(13)14/h4-5,11-12H,6-10,17H2,1-3H3.
What are the key properties of 8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine?
8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine has a molecular weight of 291.40 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine is sourced from PubChem (CID 114537156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).