7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C13H15N3O2 — CID 43259701

IUPAC7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1nccn1Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H15N3O2/c1-9-15-2-3-16(9)8-10-6-12-13(7-11(10)14)18-5-4-17-12/h2-3,6-7H,4-5,8,14H2,1H3
InChIKeyJEAXGWIFJNPTSQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.59
Rot. Bonds2

About 7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43259701) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43259701
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1nccn1Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H15N3O2/c1-9-15-2-3-16(9)8-10-6-12-13(7-11(10)14)18-5-4-17-12/h2-3,6-7H,4-5,8,14H2,1H3
InChIKeyJEAXGWIFJNPTSQ-UHFFFAOYSA-N
XLogP1.59
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.59
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 7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43259701) is 7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1nccn1Cc1cc2c(cc1N)OCCO2.
What is the InChIKey of 7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is JEAXGWIFJNPTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-15-2-3-16(9)8-10-6-12-13(7-11(10)14)18-5-4-17-12/h2-3,6-7H,4-5,8,14H2,1H3.
What are the key properties of 7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 245.28 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43259701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).