6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C15H15BrN2O2 — CID 107633727

IUPAC6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCc1c(Br)cccc1Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C15H15BrN2O2/c1-9-10(16)3-2-4-12(9)18-13-8-15-14(7-11(13)17)19-5-6-20-15/h2-4,7-8,18H,5-6,17H2,1H3
InChIKeyQAMBHROMHCCGLN-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.85
Rot. Bonds2

About 6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 107633727) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID107633727
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCc1c(Br)cccc1Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C15H15BrN2O2/c1-9-10(16)3-2-4-12(9)18-13-8-15-14(7-11(13)17)19-5-6-20-15/h2-4,7-8,18H,5-6,17H2,1H3
InChIKeyQAMBHROMHCCGLN-UHFFFAOYSA-N
XLogP3.85
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-N-(4-bromo-3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 65437457
6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 43616848
6-N-(2,5-difluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 103584526
ethane;7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 145173589
2-N-(3-bromo-2-methylphenyl)-3-methylbenzene-1,2-diamine
CID 107633682
4-N-(3-bromo-2-methylphenyl)pyridine-3,4-diamine
CID 107633766
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
CID 63076938
1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 107633706
3-N-(3-bromo-2-methylphenyl)pyrazine-2,3-diamine
CID 107638555
6-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 29066419
1-N-(2-bromophenyl)-4-methylbenzene-1,2-diamine
CID 43349512
6-N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 29080229

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 107633727) is 6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Cc1c(Br)cccc1Nc1cc2c(cc1N)OCCO2.
What is the InChIKey of 6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is QAMBHROMHCCGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-9-10(16)3-2-4-12(9)18-13-8-15-14(7-11(13)17)19-5-6-20-15/h2-4,7-8,18H,5-6,17H2,1H3.
What are the key properties of 6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 335.20 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-bromo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 107633727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).