6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C16H19N3O2 — CID 43616848

IUPAC6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCN(C)c1ccc(Nc2cc3c(cc2N)OCCO3)cc1
InChIInChI=1S/C16H19N3O2/c1-19(2)12-5-3-11(4-6-12)18-14-10-16-15(9-13(14)17)20-7-8-21-16/h3-6,9-10,18H,7-8,17H2,1-2H3
InChIKeyWIZHKIHXSVTGKR-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.85
Rot. Bonds3

About 6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 43616848) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID43616848
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCN(C)c1ccc(Nc2cc3c(cc2N)OCCO3)cc1
InChIInChI=1S/C16H19N3O2/c1-19(2)12-5-3-11(4-6-12)18-14-10-16-15(9-13(14)17)20-7-8-21-16/h3-6,9-10,18H,7-8,17H2,1-2H3
InChIKeyWIZHKIHXSVTGKR-UHFFFAOYSA-N
XLogP2.85
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 43616848) is 6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine is CN(C)c1ccc(Nc2cc3c(cc2N)OCCO3)cc1.
What is the InChIKey of 6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is WIZHKIHXSVTGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-19(2)12-5-3-11(4-6-12)18-14-10-16-15(9-13(14)17)20-7-8-21-16/h3-6,9-10,18H,7-8,17H2,1-2H3.
What are the key properties of 6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 285.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 43616848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).