4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)aniline hydrochloride|4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)aniline hydrochloride|(4-aminophenyl)(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methanone hydroc...

General Information

Structure

Molecular Formula

C₁₅H₁₄ClNO₃

Molecular Mass

291.72956

Exact Mass

291.06622099

Charge

InChI

InChI=1S/C15H13NO3.ClH/c16-12-4-1-10(2-5-12)15(17)11-3-6-13-14(9-11)19-8-7-18-13;/h1-6,9H,7-8,16H2;1H

InChIKey

WCJYWBJHPKODBA-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(cc1)C(=O)c1ccc2c(c1)OCCO2.Cl

Isomeric Smiles

c1(C(=O)c2ccc(N)cc2)cc2c(OCCO2)cc1.Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.1158378

LogD (pH = 7.4)

2.1167932

Log P

2.1168053

Molar Refractivity

72.2913

Polarizability

27.421469

Polar Surface Area

61.55

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)aniline hydrochloride

IUPAC Traditional name

4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)aniline hydrochloride

Synonyms

(4-aminophenyl)(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methanone hydrochloride

Names and Identifiers

Registration numbers

PubChem SID

162219153

PubChem CID

52997046

Registration numbers

Properties

Product Information

Salt Data

HCl

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:124800